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Compound Detail

CHEMBL91119

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C/C(=C/c1ccccc1C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91119
Phase Preclinical
Structure Type MOL
InChI Key NKHXGKGXOLIAEA-PEZBUJJGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
6.29
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28O2
MW 348.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 52000.0 nM 4.28 In vitro cytotoxicity against HL60 cells. 11128648

Literature References

PubMed DOI Target Context # Activities
11128648 10.1016/s0960-894x(00)00547-3 HL-60 2

Data from ChEMBL 36 via Core Engine