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Compound Detail

CHEMBL91268

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CC1(C)CCC(C)(C)c2cc(/C=C/c3cccc(N)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91268
Phase Preclinical
Structure Type MOL
InChI Key ZBWJQQJPCVBEEV-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

305.5
MW (Da)
5.79
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N
MW 305.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.37

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 20000.0 nM 4.7 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