HYMECROMONE
ID: CHEMBL12208
Name: HYMECROMONE
Max Phase:
Phase 2
Learn more
Molecular Formula: C10H8O3
Molecular Weight: 176.17
Molecule Type: Small molecule
Synonyms and Trade Names:
4-METHYLUMBELLIFERONE
HIMECROMONA
HYMECROMONE
LM-94
NSC-19026
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
PubChem BioAssays
SARS-CoV-2 Screening Data
United States Adopted Names (USAN)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
Clinical Candidate Compounds
IMI-CARE SARS-CoV-2 Data
Fraunhofer Institute HDAC6 screening
Karolinska Institute dNTPase SAMHD1 screening
Alternative forms of compound CHEMBL12208
5
Showing 1-3
out of 3 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Cholangitis, Sclerosing
|
sclerosing cholangitis
| 2 | |||
| 2. |
Hypertension, Pulmonary
|
pulmonary hypertension
| 2 | |||
| 3. |
Respiratory Tract Diseases
|
respiratory system disease
| 1 |
Showing 1-3
out of 3 records
Compounds similar to CHEMBL12208
Compounds with at least 85% similarity.
1
1 out of 1
Showing data from CHEMBL12208 (HYMECROMONE) and its 1 alternative forms.
Bioactivity Summary
Total
340
Activity
GI50
AC50
IC50
Potency
Inhibition
MIC
Ratio IC50
MIC80
Ki
Kcat
Kcat/Km
Km
Ac50
CC50
IZ
Stability
CLH
EC50
T1/2
Other
Showing data from CHEMBL12208 (HYMECROMONE) and its 1 alternative forms.
Assay Summary
Total
318
F - Functional
B - Binding
A - ADME
T - Toxicity
P - Physicochemical
Showing data from CHEMBL12208 (HYMECROMONE) and its 1 alternative forms.
Target Summary
Total
180
N/A
Enzyme
Membrane receptor
Epigenetic regulator
Transcription factor
Transporter
Unclassified protein
Ion channel
Other cytosolic protein
Other nuclear protein
Structural protein
Histogram Settings
|
Total
45
Journal:
J Med Chem
Bioorg Med Chem Lett
N/A
Eur J Med Chem
Bioorg Med Chem
Annu Rev Pharmacol Toxicol
Nat Chem Biol
Drug Metab Dispos
Med Chem Res
Medchemcomm
ACS Med Chem Lett
Nat Commun
RSC Med Chem
J Nat Prod
iScience
The table below displays ChEMBL targets which are predicted to interact with HYMECROMONE (CHEMBL12208). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not HYMECROMONE (CHEMBL12208) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
176.17
Molecular Weight (Monoisotopic):
176.0473
AlogP:
1.81
#Rotatable Bonds:
0
Polar Surface Area:
50.44
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
7.80
CX Basic pKa:
--
CX LogP:
1.78
CX LogD:
1.63
Aromatic Rings:
2
Heavy Atoms:
13
QED Weighted:
0.62
Np Likeness Score:
0.43
A05 -
BILE AND LIVER THERAPY
A05A -
BILE THERAPY
A05AX -
Other drugs for bile therapy
A05AX02 -
hymecromone
UniChem Connectivity Layer Cross References for
CHEMBL12208
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL12208 | ||||
| DB07118 | ||||
| 4MU | ||||
| 87550968 | ||||
| C03081 |
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