The table below displays ChEMBL targets which are predicted to interact with CHEMBL230056. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL230056 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	empty	empty	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

415.57

Molecular Weight (Monoisotopic):

415.2723

AlogP:

4.11

#Rotatable Bonds:

Polar Surface Area:

81.95

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

10.12

CX Basic pKa:

9.40

CX LogP:

3.61

CX LogD:

1.95

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.31

Np Likeness Score:

0.20

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79371657 Alert Name: Aliphatic long chain 1 1 out of 1
MLSMR	3	Alert ID: 82080848 Alert Name: long chain hydrocarbon 1 Alert ID: 82212759 Alert Name: Long aliphatic chain 2 Alert ID: 82594558 Alert Name: Unbranched chain 3 1 - 3 out of 3