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Compound Detail

CHEMBL2204841

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CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204841
Phase Preclinical
Structure Type MOL
InChI Key WUOGXGXEBVNMFI-MLWJPKLSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
-1.93
ALogP
6
HBA
6
HBD
182.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N3O8
MW 333.30
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 40000.0 nM 4.4 Inhibition of PCP after 1 hr by fluorescence assay 23134659

Literature References

PubMed DOI Target Context # Activities
23134659 10.1016/j.bmcl.2012.10.067 Bone morphogenetic protein 1 1

Data from ChEMBL 36 via Core Engine