The table below displays ChEMBL targets which are predicted to interact with 2-MERCAPTOPYRIDINE (CHEMBL1235541). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not 2-MERCAPTOPYRIDINE (CHEMBL1235541) 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	empty	both	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	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

111.17

Molecular Weight (Monoisotopic):

111.0143

AlogP:

1.37

#Rotatable Bonds:

Polar Surface Area:

12.89

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

7.64

CX Basic pKa:

0.50

CX LogP:

1.44

CX LogD:

1.25

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.50

Np Likeness Score:

-1.21

Structural Alerts

Alert Set	Priority	Alerts
Glaxo	8	Alert ID: 79189790 Alert Name: I5 Thiols 1 1 out of 1
Dundee	4	Alert ID: 80885133 Alert Name: thiol 1 1 out of 1
MLSMR	3	Alert ID: 81435797 Alert Name: thiol 1 1 out of 1