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Compound Detail

CHEMBL1950951

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O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950951
Phase Preclinical
Structure Type MOL
InChI Key HKUSIDVVDBKDGU-QHHAFSJGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
6.39
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25BrO3
MW 453.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.47

Activity Summary

IC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-AML2
CHEMBL2366220
 IC50 6.5 6.5 320.0 1
MOLT-4
CHEMBL614177
 IC50 6.46 6.46 350.0 1
K562
CHEMBL385
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-AML2 IC50 = 320.0 nM 6.5 Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili... 22136251
MOLT-4 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 22136251
K562 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human K562 cells assessed as cell viability a... 22136251

Literature References

PubMed DOI Target Context # Activities
22136251 10.1021/jm2011436 KG-1 4
22136251 10.1021/jm2011436 K562 2
22136251 10.1021/jm2011436 OCI-AML2 2
22136251 10.1021/jm2011436 MOLT-4 2
22136251 10.1021/jm2011436 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine