The table below displays ChEMBL targets which are predicted to interact with CYCLOTHEONAMIDE A (CHEMBL342672). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CYCLOTHEONAMIDE A (CHEMBL342672) 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	empty	empty	both	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	empty	active	6

Calculated Properties

Molecular Weight:

731.81

Molecular Weight (Monoisotopic):

731.3391

AlogP:

-1.74

#Rotatable Bonds:

Polar Surface Area:

265.01

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

9.50

CX Basic pKa:

11.94

CX LogP:

-1.36

CX LogD:

-3.01

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.04

Np Likeness Score:

0.84

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79303963 Alert Name: aldehyde 1 Alert ID: 79351438 Alert Name: Aliphatic long chain 2 Alert ID: 79742092 Alert Name: diketo group 3 1 - 3 out of 5
MLSMR	3	Alert ID: 81544370 Alert Name: Ketone 1 Alert ID: 82007427 Alert Name: Imine 3 2 Alert ID: 82179530 Alert Name: Long aliphatic chain 3 1 - 3 out of 4