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Compound Detail

CHEMBL5186526

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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)c3cccnc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186526
Phase Preclinical
Structure Type MOL
InChI Key BXOYWNPWRNYGTF-ZWADFAHBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
3.22
ALogP
6
HBA
1
HBD
85.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO5
MW 385.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.66

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.41 6.41 390.0 1
HepG2
CHEMBL395
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 390.0 nM 6.41 Antiproliferative activity against human Bel-7402 cells by MTT assay 36089748
HepG2 IC50 = 950.0 nM 6.02 Antiproliferative activity against human HepG2 cells by MTT assay 36089748

Literature References

PubMed DOI Target Context # Activities
36089748 10.1021/acs.jmedchem.2c00532 No relevant target 8
36089748 10.1021/acs.jmedchem.2c00532 HepG2 1
36089748 10.1021/acs.jmedchem.2c00532 Bel-7402 1

Data from ChEMBL 36 via Core Engine