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Compound Detail

CHEMBL226746

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O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226746
Phase Preclinical
Structure Type MOL
InChI Key AEDMRAUQWDOOAX-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.16
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.43
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 C21H27N3O5
MW 401.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 6.0 nM 8.22 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