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Compound Detail

CHEMBL315049

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COc1ccc(/C=C(/C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315049
Phase Preclinical
Structure Type MOL
InChI Key RGFKDGSHJLZDHL-SSZFMOIBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
6.19
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.53
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 C24H31NO
MW 349.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 42000.0 nM 4.38 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