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Compound Detail

CHEMBL4205331

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CCCCC[C@@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205331
Phase Preclinical
Structure Type MOL
InChI Key ZWFXQRZRIJWDDF-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.29
ALogP
6
HBA
3
HBD
121.1
PSA (Ų)
0.16
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O6
MW 405.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein 1
CHEMBL3898
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein 1 IC50 = 4000.0 nM 5.4 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
30034610 10.1021/acsmedchemlett.8b00173 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine