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Compound Detail

CHEMBL90624

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

Basic Information

ChEMBL ID CHEMBL90624
Phase Preclinical
Structure Type MOL
InChI Key XGZFOHUFYSXUDB-SREVYHEPSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.5
MW (Da)
5.80
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.57
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 C23H29NO
MW 335.49
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.51

Activity Summary

IC50 4 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HuT78
CHEMBL613978
 IC50 4.66 4.66 22000.0 1
HL-60
CHEMBL383
 IC50 4.6 4.46 25000.0 2
K562
CHEMBL385
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HuT78 IC50 = 22000.0 nM 4.66 The compound evaluated for Cytotoxic activity against multi drug resistant HUT 7... 11128648
HL-60 IC50 = 25000.0 nM 4.6 In vitro cytotoxicity against HL60 cells. 11128648
K562 IC50 = 42000.0 nM 4.38 The compound evaluated for Cytotoxic activity against multi drug resistant K562 ... 11128648
HL-60 IC50 = 48000.0 nM 4.32 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