The table below displays ChEMBL targets which are predicted to interact with CHEMBL342604. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL342604 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

Calculated Properties

Molecular Weight:

506.63

Molecular Weight (Monoisotopic):

506.2311

AlogP:

-0.22

#Rotatable Bonds:

Polar Surface Area:

165.76

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

9.33

CX Basic pKa:

12.08

CX LogP:

-1.52

CX LogD:

-3.22

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.19

Np Likeness Score:

-0.67

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 80969926 Alert Name: aldehyde 1 1 out of 1
Dundee	4	Alert ID: 79304001 Alert Name: aldehyde 1 Alert ID: 79866248 Alert Name: imine 2 Alert ID: 80001659 Alert Name: imine 3 1 - 3 out of 3
MLSMR	3	Alert ID: 81476615 Alert Name: aldehyde 1 Alert ID: 82007522 Alert Name: Imine 3 2 Alert ID: 82180230 Alert Name: Long aliphatic chain 3 1 - 3 out of 4