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Compound Detail

CHEMBL2375476

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CCC(C)(O)c1cn(C2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375476
Phase Preclinical
Structure Type MOL
InChI Key ZFNUJYXVCGAIRX-UHFFFAOYSA-N
15
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.97
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.88
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 C21H23N3O4
MW 381.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.31

Activity Summary

IC50 18 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 5.68 5.68 2100.0 1
HL-60
CHEMBL383
 IC50 5.67 5.67 2120.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.56 5.54 2730.0 2
MCF7
CHEMBL387
 IC50 5.51 5.51 3120.0 1
PC-3
CHEMBL390
 IC50 5.51 5.51 3070.0 1
HCT-116
CHEMBL394
 IC50 5.5 5.5 3200.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.48 5.115 3300.0 2
DU-145
CHEMBL613508
 IC50 5.47 5.47 3360.0 1
MX1
CHEMBL613704
 IC50 5.47 5.47 3410.0 1
L929
CHEMBL612267
 IC50 5.42 5.42 3850.0 1
V79
CHEMBL614074
 IC50 5.39 5.39 4060.0 1
SF-295
CHEMBL614908
 IC50 5.38 5.38 4220.0 1
OVCAR-8
CHEMBL612555
 IC50 5.32 5.32 4770.0 1
PBMC
CHEMBL613107
 IC50 5.32 5.32 4770.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.67 4.56 21550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 2100.0 nM 5.68 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 24530030
HL-60 IC50 = 2120.0 nM 5.67 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 2730.0 nM 5.56 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 3040.0 nM 5.52 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
MCF7 IC50 = 3120.0 nM 5.51 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
PC-3 IC50 = 3070.0 nM 5.51 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 24530030
HCT-116 IC50 = 3200.0 nM 5.5 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24530030
Leishmania infantum IC50 = 3300.0 nM 5.48 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
DU-145 IC50 = 3360.0 nM 5.47 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 24530030
MX1 IC50 = 3410.0 nM 5.47 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
L929 IC50 = 3850.0 nM 5.42 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030
V79 IC50 = 4060.0 nM 5.39 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 24530030
SF-295 IC50 = 4220.0 nM 5.38 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030
PBMC IC50 = 4770.0 nM 5.32 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 24530030
OVCAR-8 IC50 = 4770.0 nM 5.32 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 24530030
Leishmania infantum IC50 = 17730.0 nM 4.75 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 21550.0 nM 4.67 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Leishmania amazonensis IC50 = 35190.0 nM 4.45 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320

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