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Compound Detail

CHEMBL454935

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CC(C)(O)c1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454935
Phase Preclinical
Structure Type MOL
InChI Key KQPBRFALEYFWBN-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.03
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4
MW 353.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.34

Activity Summary

IC50 11 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.76 5.76 1730.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.7 2000.0 1
MOLT-4
CHEMBL614177
 IC50 5.67 5.67 2160.0 1
K562
CHEMBL385
 IC50 5.61 5.61 2430.0 1
B16
CHEMBL381
 IC50 5.55 5.55 2800.0 1
HL-60
CHEMBL383
 IC50 5.55 5.55 2800.0 1
PC-3
CHEMBL390
 IC50 5.55 5.55 2800.0 1
HCT-8
CHEMBL613510
 IC50 5.55 5.55 2800.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.55 5.55 2800.0 1
SF-295
CHEMBL614908
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1730.0 nM 5.76 Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay 25064348
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay 25064348
MOLT-4 IC50 = 2160.0 nM 5.67 Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay 25064348
K562 IC50 = 2430.0 nM 5.61 Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay 25064348
HL-60 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 33158575
PC-3 IC50 = 2800.0 nM 5.55 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 33158575
SF-295 IC50 = 2800.0 nM 5.55 Cytotoxicity against human SF-295 cells assessed as reduction in cell viability ... 33158575
MDA-MB-435 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... 33158575
HCT-8 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HCT-8 cells assessed as reduction in cell viability i... 33158575
B16 IC50 = 2800.0 nM 5.55 Cytotoxicity against mouse B16 cells assessed as reduction in cell viability inc... 33158575

Literature References

PubMed DOI Target Context # Activities
18045742 10.1016/j.ejmech.2007.10.015 Trypanosoma cruzi 1
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
33158575 10.1016/j.ejmech.2020.112962 HL-60 1
33158575 10.1016/j.ejmech.2020.112962 PC-3 1
33158575 10.1016/j.ejmech.2020.112962 SF-295 1
33158575 10.1016/j.ejmech.2020.112962 MDA-MB-435 1
33158575 10.1016/j.ejmech.2020.112962 HCT-8 1
33158575 10.1016/j.ejmech.2020.112962 B16 1

Data from ChEMBL 36 via Core Engine