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Compound Detail

CHEMBL90947

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

Basic Information

ChEMBL ID CHEMBL90947
Phase Preclinical
Structure Type MOL
InChI Key ZBWJQQJPCVBEEV-HJWRWDBZSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
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 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HuT78
CHEMBL613978
 IC50 5.3 5.3 5000.0 1
HL-60
CHEMBL383
 IC50 5.0 4.91 10000.0 2
K562
CHEMBL385
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HuT78 IC50 = 5000.0 nM 5.3 The compound evaluated for Cytotoxic activity against multi drug resistant HUT 7... 11128648
HL-60 IC50 = 10000.0 nM 5.0 In vitro cytotoxicity against HL60 cells. 11128648
K562 IC50 = 13000.0 nM 4.89 The compound evaluated for Cytotoxic activity against multi drug resistant K562 ... 11128648
HL-60 IC50 = 15000.0 nM 4.82 The compound evaluated for Cytotoxic activity against multi drug resistant HL60R... 11128648

Literature References

PubMed DOI Target Context # Activities
11128648 10.1016/s0960-894x(00)00547-3 HL-60 4
11128648 10.1016/s0960-894x(00)00547-3 K562 2
11128648 10.1016/s0960-894x(00)00547-3 HuT78 2

Data from ChEMBL 36 via Core Engine