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Compound Detail

CHEMBL215931

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CO[C@]12C(=O)CC[C@@]1(C=O)C2[C@@]1(C)O[C@@H]1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215931
Phase Preclinical
Structure Type MOL
InChI Key ILOPCBGGQTWPKD-LMINUHAASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.06
ALogP
4
HBA
0
HBD
55.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22O4
MW 278.35
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.87

Activity Summary

IC50 2 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AEC
CHEMBL613857
 IC50 6.43 6.43 370.0 1
Methionine aminopeptidase 2
CHEMBL3922
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AEC IC50 = 370.0 nM 6.43 Antiproliferative activity against BAEC 16970390
Methionine aminopeptidase 2 IC50 = 13200.0 nM 4.88 Inhibition of human MetAP2 16970390

Literature References

PubMed DOI Target Context # Activities
16970390 10.1021/jm060559v AEC 1
16970390 10.1021/jm060559v Methionine aminopeptidase 2 1

Data from ChEMBL 36 via Core Engine