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Compound Detail

CHEMBL447539

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CN(C)C(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447539
Phase Preclinical
Structure Type MOL
InChI Key VUBHKYSJVINZSX-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.56
ALogP
7
HBA
2
HBD
121.5
PSA (Ų)
0.46
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 C22H31N5O4
MW 429.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 17.0 nM 7.77 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