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Compound Detail

CHEMBL1950950

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[N-]=[N+]=Nc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950950
Phase Preclinical
Structure Type MOL
InChI Key IKQPKHKEJJELGR-QHHAFSJGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
6.57
ALogP
3
HBA
2
HBD
106.3
PSA (Ų)
0.25
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 C25H25N3O3
MW 415.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-AML2
CHEMBL2366220
 IC50 6.35 6.35 450.0 1
MOLT-4
CHEMBL614177
 IC50 6.34 6.34 460.0 1
K562
CHEMBL385
 IC50 5.79 5.79 1630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-AML2 IC50 = 450.0 nM 6.35 Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili... 22136251
MOLT-4 IC50 = 460.0 nM 6.34 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 22136251
K562 IC50 = 1630.0 nM 5.79 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