ROCAGLAMIDE
ID: CHEMBL438139
Name: ROCAGLAMIDE
Max Phase:
Preclinical
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Molecular Formula: C29H31NO7
Molecular Weight: 505.57
Molecule Type: Small molecule
Synonyms and Trade Names:
Rocaglamide
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL438139
Compounds similar to CHEMBL438139
Compounds with at least 85% similarity.
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Bioactivity Summary
Total
134
GI50
IC50
Potency
Activity
EC50
EC90
ED50
MIC
AC50
CC50
Selectivity Index
Kd
T/C
Target Summary
Total
90
N/A
Enzyme
Unclassified protein
Transcription factor
Other cytosolic protein
Secreted protein
Histogram Settings
|
Total
17
Journal:
J Nat Prod
J Med Chem
Bioorg Med Chem Lett
J Agric Food Chem
Bioorg Med Chem
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with ROCAGLAMIDE (CHEMBL438139). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ROCAGLAMIDE (CHEMBL438139) 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 | inactive | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
505.57
Molecular Weight (Monoisotopic):
505.2101
AlogP:
3.05
#Rotatable Bonds:
6
Polar Surface Area:
97.69
Molecular Species:
NEUTRAL
HBA:
7
HBD:
2
#RO5 Violations:
1
HBA (Lipinski):
8
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
11.63
CX Basic pKa:
--
CX LogP:
2.39
CX LogD:
2.39
Aromatic Rings:
3
Heavy Atoms:
37
QED Weighted:
0.53
Np Likeness Score:
1.24
UniChem Connectivity Layer Cross References for
CHEMBL438139
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL438139 | ||||
| CHEMBL601614 | ||||
| DB15495 | ||||
| RCG | ||||
| 66309 |
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