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Compound Detail

CHEMBL1081673

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C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCC1)NC(=O)[C@@H]2CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081673
Phase Preclinical
Structure Type MOL
InChI Key ZBSYFHIRLRIMMB-NUZBWSBOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.8
MW (Da)
0.97
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20ClNO4
MW 301.77
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.11

Activity Summary

IC50 2 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.03 8.03 9.3 1
HCT-116
CHEMBL394
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9.3 nM 8.03 Inhibition of chymotrypsin like activity of yeast 20S proteasome beta 5 subunit ... 19746976
HCT-116 IC50 = 54.0 nM 7.27 Cytotoxicity against human HCT116 cells after 72 hrs by MTS/PMS assay 19746976

Literature References

PubMed DOI Target Context # Activities
19746976 10.1021/jm901098m Unchecked 1
19746976 10.1021/jm901098m HCT-116 1

Data from ChEMBL 36 via Core Engine