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Compound Detail

CHEMBL454129

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454129
Phase Preclinical
Structure Type MOL
InChI Key RUYXKPSHTCCWFE-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.47
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.65
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 C22H17N3O3
MW 371.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.04

Activity Summary

IC50 14 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.12 6.12 750.0 1
Leishmania infantum
CHEMBL612848
 IC50 6.0 5.99 1000.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 5.99 5.975 1030.0 2
HL-60
CHEMBL383
 IC50 5.92 5.92 1210.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.77 5.77 1700.0 1
CCRF-CEM
CHEMBL382
 IC50 5.71 5.71 1960.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.89 12800.0 1
K562
CHEMBL385
 IC50 4.84 4.84 14400.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.76 4.76 17300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 750.0 nM 6.12 Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay 25064348
Leishmania infantum IC50 = 1000.0 nM 6.0 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 1030.0 nM 5.99 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Leishmania infantum IC50 = 1040.0 nM 5.98 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 1110.0 nM 5.96 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320
HL-60 IC50 = 1210.0 nM 5.92 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 33158575
Replicase polyprotein 1ab IC50 = 1700.0 nM 5.77 Inhibition of recombinant SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gl... 35620927
CCRF-CEM IC50 = 1960.0 nM 5.71 Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay 25064348
NON-PROTEIN TARGET IC50 = 12800.0 nM 4.89 Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay 25064348
K562 IC50 = 14400.0 nM 4.84 Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay 25064348
Trypanosoma cruzi IC50 = 17300.0 nM 4.76 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes after 1 da... 18045742
Trypanosoma cruzi IC50 = 17300.0 nM 4.76 Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes 19606868
Trypanosoma cruzi IC50 = 17300.0 nM 4.76 Antitrypanosomal activity against bloodstream trypomastigote form of Trypanosoma... 21450374
Trypanosoma cruzi IC50 = 17300.0 nM 4.76 Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Y ass... 24074878

Literature References

PubMed DOI Target Context # Activities
23535320 10.1016/j.ejmech.2013.02.038 Unchecked 4
23535320 10.1016/j.ejmech.2013.02.038 Leishmania amazonensis 3
23535320 10.1016/j.ejmech.2013.02.038 Leishmania infantum 3
31378595 10.1016/j.bmc.2019.07.045 Unchecked 3
31378595 10.1016/j.bmc.2019.07.045 Mycobacterium tuberculosis 3
- 10.1039/C6MD00216A NON-PROTEIN TARGET 2
25064348 10.1016/j.ejmech.2014.07.079 PBMC 2
25064348 10.1016/j.ejmech.2014.07.079 CCRF-CEM 1
35620927 10.1021/acs.jmedchem.2c00303 Replicase polyprotein 1ab 1
33158575 10.1016/j.ejmech.2020.112962 PC-3 1
33158575 10.1016/j.ejmech.2020.112962 HL-60 1
31378595 10.1016/j.bmc.2019.07.045 J774.A1 1
25064348 10.1016/j.ejmech.2014.07.079 K562 1
25064348 10.1016/j.ejmech.2014.07.079 NON-PROTEIN TARGET 1
18045742 10.1016/j.ejmech.2007.10.015 Trypanosoma cruzi 1
25064348 10.1016/j.ejmech.2014.07.079 MOLT-4 1
25064348 10.1016/j.ejmech.2014.07.079 ADMET 1
24074878 10.1016/j.bmc.2013.08.055 Trypanosoma cruzi 1
23535320 10.1016/j.ejmech.2013.02.038 ADMET 1
21450374 10.1016/j.ejmech.2011.03.012 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine