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Compound Detail

CHEMBL2204811

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COc1ccc(CCN(CCC(=O)CS)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204811
Phase Preclinical
Structure Type MOL
InChI Key FLRANWWYYFQVHM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
2.22
ALogP
7
HBA
1
HBD
97.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO6S3
MW 471.62
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 13000.0 nM 4.89 Inhibition of PCP after 1 hr by fluorescence assay 23134659

Literature References

PubMed DOI Target Context # Activities
23134659 10.1016/j.bmcl.2012.10.067 Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine