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Compound Detail

CHEMBL1950944

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COC(=O)c1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950944
Phase Preclinical
Structure Type MOL
InChI Key PSLJPTHUFMEUHD-XVNBXDOJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
5.41
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.49
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 C27H28O5
MW 432.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.48

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-AML2
CHEMBL2366220
 IC50 6.06 6.06 870.0 1
MOLT-4
CHEMBL614177
 IC50 5.99 5.99 1020.0 1
K562
CHEMBL385
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-AML2 IC50 = 870.0 nM 6.06 Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili... 22136251
MOLT-4 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 22136251
K562 IC50 = 5600.0 nM 5.25 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