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Compound Detail

CHEMBL4202714

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CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202714
Phase Preclinical
Structure Type MOL
InChI Key OBUCNGYFEHMNAD-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.49
ALogP
6
HBA
4
HBD
149.2
PSA (Ų)
0.12
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 C22H27N3O7
MW 445.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 1.0 nM 9.0 Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 res... 30034610

Literature References

PubMed DOI Target Context # Activities
30034610 10.1021/acsmedchemlett.8b00173 Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine