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Compound Detail

CHEMBL1950946

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COc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950946
Phase Preclinical
Structure Type MOL
InChI Key PLYNNOBXBRMEAC-XVNBXDOJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.63
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O4
MW 404.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.51

Activity Summary

IC50 3 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-AML2
CHEMBL2366220
 IC50 6.54 6.54 290.0 1
MOLT-4
CHEMBL614177
 IC50 6.48 6.48 330.0 1
K562
CHEMBL385
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-AML2 IC50 = 290.0 nM 6.54 Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili... 22136251
MOLT-4 IC50 = 330.0 nM 6.48 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 22136251
K562 IC50 = 1300.0 nM 5.89 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