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Compound Detail

CHEMBL3960681

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CC1=CC(=O)C(Cl)=C(C)/C1=N/S(=O)(=O)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960681
Phase Preclinical
Structure Type MOL
InChI Key SAJWEFDWBNSIOU-BMRADRMJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.8
MW (Da)
3.17
ALogP
3
HBA
0
HBD
63.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14ClNO3S
MW 323.80
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
CHEMBL6036
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 IC50 = 5500.0 nM 5.26 Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (D... -

Data from ChEMBL 36 via Core Engine