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Compound Detail

CHEMBL2023280

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COc1ccc(-c2cn(C3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023280
Phase Preclinical
Structure Type MOL
InChI Key IBPZYMKYAAPOHQ-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.48
ALogP
7
HBA
0
HBD
83.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O4
MW 401.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.02

Activity Summary

IC50 13 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.03 6.03 940.0 1
K562
CHEMBL385
 IC50 6.03 5.535 940.0 2
Jurkat
CHEMBL397
 IC50 6.03 6.03 940.0 1
MOLT-4
CHEMBL614177
 IC50 6.03 5.245 940.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 5.6 5.505 2490.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.27 5.26 5390.0 2
CCRF-CEM
CHEMBL382
 IC50 4.93 4.93 11700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.12 4.12 76200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 940.0 nM 6.03 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 33158575
Jurkat IC50 = 940.0 nM 6.03 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 33158575
MOLT-4 IC50 = 940.0 nM 6.03 Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... 33158575
K562 IC50 = 940.0 nM 6.03 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 33158575
Leishmania amazonensis IC50 = 2490.0 nM 5.6 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Leishmania amazonensis IC50 = 3870.0 nM 5.41 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320
Leishmania infantum IC50 = 5390.0 nM 5.27 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
Leishmania infantum IC50 = 5570.0 nM 5.25 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
K562 IC50 = 9060.0 nM 5.04 Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay 25064348
CCRF-CEM IC50 = 11700.0 nM 4.93 Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay 25064348
MOLT-4 IC50 = 34500.0 nM 4.46 Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay 25064348
NON-PROTEIN TARGET IC50 = 76200.0 nM 4.12 Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay 25064348

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
22483633 10.1016/j.ejmech.2012.03.039 Trypanosoma cruzi 1
23535320 10.1016/j.ejmech.2013.02.038 ADMET 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 Jurkat 1
33158575 10.1016/j.ejmech.2020.112962 MOLT-4 1
33158575 10.1016/j.ejmech.2020.112962 K562 1

Data from ChEMBL 36 via Core Engine