The table below displays ChEMBL targets which are predicted to interact with BIGELOVIN (CHEMBL486997). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not BIGELOVIN (CHEMBL486997) 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	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

304.34

Molecular Weight (Monoisotopic):

304.1311

AlogP:

1.82

#Rotatable Bonds:

Polar Surface Area:

69.67

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

2.29

CX LogD:

2.29

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.55

Np Likeness Score:

3.72

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 80952466 Alert Name: acrylate 1 Alert ID: 81150402 Alert Name: halo_acrylate 2 1 - 2 out of 2
Dundee	4	Alert ID: 80188118 Alert Name: Michael acceptor 1 1 out of 1
MLSMR	3	Alert ID: 81565811 Alert Name: Ketone 1 Alert ID: 81789576 Alert Name: Ester 2 Alert ID: 83264510 Alert Name: vinyl michael acceptor1 3 1 - 3 out of 4