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Compound Detail

CHEMBL3317588

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CCCCCc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3317588
Phase Preclinical
Structure Type MOL
InChI Key VZBWKIVNSGBRDV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.54
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.22

Activity Summary

IC50 4 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 5.64 5.64 2280.0 1
K562
CHEMBL385
 IC50 5.57 5.57 2680.0 1
CCRF-CEM
CHEMBL382
 IC50 4.56 4.56 27600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 2280.0 nM 5.64 Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay 25064348
K562 IC50 = 2680.0 nM 5.57 Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay 25064348
CCRF-CEM IC50 = 27600.0 nM 4.56 Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay 25064348
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay 25064348

Literature References

PubMed DOI Target Context # Activities
25064348 10.1016/j.ejmech.2014.07.079 ADMET 1
25064348 10.1016/j.ejmech.2014.07.079 MOLT-4 1
25064348 10.1016/j.ejmech.2014.07.079 CCRF-CEM 1
25064348 10.1016/j.ejmech.2014.07.079 NON-PROTEIN TARGET 1
25064348 10.1016/j.ejmech.2014.07.079 K562 1
25064348 10.1016/j.ejmech.2014.07.079 PBMC 1

Data from ChEMBL 36 via Core Engine