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Compound Detail

CHEMBL2375478

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CCCCCCc1cn(C2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375478
Phase Preclinical
Structure Type MOL
InChI Key SJBRGTUWMZZBJW-UHFFFAOYSA-N
15
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.08
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O3
MW 379.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.23

Activity Summary

IC50 18 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 5.95 5.95 1120.0 2
HL-60
CHEMBL383
 IC50 5.72 5.72 1900.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.4 5.4 3980.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.37 5.165 4230.0 2
HCT-116
CHEMBL394
 IC50 5.31 5.31 4880.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.175 5320.0 2
OVCAR-8
CHEMBL612555
 IC50 5.27 5.27 5350.0 1
V79
CHEMBL614074
 IC50 5.14 5.14 7220.0 1
MX1
CHEMBL613704
 IC50 5.13 5.13 7330.0 1
L929
CHEMBL612267
 IC50 5.08 5.08 8300.0 1
PBMC
CHEMBL613107
 IC50 5.04 5.04 9010.0 1
MCF7
CHEMBL387
 IC50 5.03 5.03 9410.0 1
DU-145
CHEMBL613508
 IC50 5.0 5.0 9880.0 1
PC-3
CHEMBL390
 IC50 4.99 4.99 10170.0 1
SF-295
CHEMBL614908
 IC50 4.95 4.95 11170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 1120.0 nM 5.95 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
Leishmania infantum IC50 = 1120.0 nM 5.95 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
HL-60 IC50 = 1900.0 nM 5.72 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
MDA-MB-435 IC50 = 3980.0 nM 5.4 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 24530030
Leishmania amazonensis IC50 = 4230.0 nM 5.37 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
HCT-116 IC50 = 4880.0 nM 5.31 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24530030
NON-PROTEIN TARGET IC50 = 5320.0 nM 5.27 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 24530030
OVCAR-8 IC50 = 5350.0 nM 5.27 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 24530030
V79 IC50 = 7220.0 nM 5.14 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 24530030
MX1 IC50 = 7330.0 nM 5.13 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
L929 IC50 = 8300.0 nM 5.08 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 8280.0 nM 5.08 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
PBMC IC50 = 9010.0 nM 5.04 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 24530030
MCF7 IC50 = 9410.0 nM 5.03 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
DU-145 IC50 = 9880.0 nM 5.0 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 24530030
PC-3 IC50 = 10170.0 nM 4.99 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 24530030
Leishmania amazonensis IC50 = 11000.0 nM 4.96 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320
SF-295 IC50 = 11170.0 nM 4.95 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030

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 2
23535320 10.1016/j.ejmech.2013.02.038 Leishmania infantum 2
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 V79 1
24074878 10.1016/j.bmc.2013.08.055 Trypanosoma cruzi 1
23535320 10.1016/j.ejmech.2013.02.038 ADMET 1

Data from ChEMBL 36 via Core Engine