The table below displays ChEMBL targets which are predicted to interact with CHEMBL429733. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL429733 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	both	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	empty	active	6

Calculated Properties

Molecular Weight:

507.02

Molecular Weight (Monoisotopic):

506.1503

AlogP:

1.75

#Rotatable Bonds:

Polar Surface Area:

167.13

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

10.95

CX Basic pKa:

11.68

CX LogP:

1.26

CX LogD:

-0.61

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.10

Np Likeness Score:

-0.58

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 80983607 Alert Name: alpha_dicarbonyl 1 1 out of 1
Dundee	4	Alert ID: 79376925 Alert Name: Aliphatic long chain 1 Alert ID: 79744889 Alert Name: diketo group 2 Alert ID: 79877329 Alert Name: imine 3 1 - 3 out of 4
MLSMR	3	Alert ID: 81564635 Alert Name: Ketone 1 Alert ID: 82011423 Alert Name: Imine 3 2 Alert ID: 82222113 Alert Name: Long aliphatic chain 3 1 - 3 out of 5