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Compound Detail

CHEMBL390931

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O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCC(O)CC2)no1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390931
Phase Preclinical
Structure Type MOL
InChI Key CNCCOKWVHLGWLA-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.76
ALogP
7
HBA
3
HBD
111.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H34N4O4
MW 394.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 13.0 nM 7.89 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