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Compound Detail

CHEMBL427430

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CS(=O)(=O)NCCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427430
Phase Preclinical
Structure Type MOL
InChI Key BHXASXZDZWDXAM-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
1.44
ALogP
8
HBA
4
HBD
146.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H33N5O5S
MW 431.56
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 20.0 nM 7.7 Inhibition of human procollagen C-proteinase expressed in CHO cells 17591762

Literature References

PubMed DOI Target Context # Activities
17591762 10.1021/jm061010z Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine