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Compound Detail

CHEMBL20780

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COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2C)[C@H](C)C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20780
Phase Preclinical
Structure Type MOL
InChI Key GECJVVMGRIRGRR-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.41
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N2O6S
MW 422.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 220.0 nM 6.66 Inhibitory activity against Procollagen C-Proteinase (PCP) 11934595

Literature References

PubMed DOI Target Context # Activities
11934595 10.1016/s0960-894x(02)00117-8 Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine