The table below displays ChEMBL targets which are predicted to interact with CHEMBL212604. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL212604 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	active	active	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:

572.61

Molecular Weight (Monoisotopic):

572.1916

AlogP:

2.53

#Rotatable Bonds:

Polar Surface Area:

126.07

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

13.89

CX Basic pKa:

4.96

CX LogP:

1.87

CX LogD:

1.87

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.38

Np Likeness Score:

-1.39

Structural Alerts

Alert Set	Priority	Alerts
PAINS	6	Alert ID: 81329020 Alert Name: anil_di_alk_C(246) 1 1 out of 1
MLSMR	3	Alert ID: 82207603 Alert Name: Long aliphatic chain 1 Alert ID: 83430946 Alert Name: Dipeptide 2 1 - 2 out of 2