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Compound Detail

CHEMBL3114588

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CC1(C)CC(Nc2ccc(Cl)cc2)C2=C(O1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114588
Phase Preclinical
Structure Type MOL
InChI Key MTKBKUDYIJQHSH-UHFFFAOYSA-N
14
Targets
19
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

367.8
MW (Da)
4.65
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.84
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 C21H18ClNO3
MW 367.83
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.22

Activity Summary

IC50 19 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.16 6.585 70.0 2
PBMC
CHEMBL613107
 IC50 7.16 6.72 70.0 2
HCT-8
CHEMBL613510
 IC50 7.16 7.16 70.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.16 6.58 70.0 2
SF-295
CHEMBL614908
 IC50 7.16 6.655 70.0 2
HCT-116
CHEMBL394
 IC50 6.27 6.27 540.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.205 600.0 2
MX1
CHEMBL613704
 IC50 6.12 6.12 760.0 1
MCF7
CHEMBL387
 IC50 6.01 6.01 980.0 1
PC-3
CHEMBL390
 IC50 6.0 6.0 1000.0 1
DU-145
CHEMBL613508
 IC50 5.93 5.93 1170.0 1
OVCAR-8
CHEMBL612555
 IC50 5.83 5.83 1470.0 1
V79
CHEMBL614074
 IC50 5.82 5.82 1500.0 1
L929
CHEMBL612267
 IC50 5.73 5.73 1850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 70.0 nM 7.16 Anticancer activity against human MDA-MB-435 cells 31306817
SF-295 IC50 = 70.0 nM 7.16 Anticancer activity against human SF295 cells 31306817
HCT-8 IC50 = 70.0 nM 7.16 Anticancer activity against human HCT8 cells 31306817
HL-60 IC50 = 70.0 nM 7.16 Anticancer activity against human HL60 cells 31306817
PBMC IC50 = 70.0 nM 7.16 Cytotoxicity against human PBMC 31306817
PBMC IC50 = 520.0 nM 6.28 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 24530030
HCT-116 IC50 = 540.0 nM 6.27 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 24530030
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
NON-PROTEIN TARGET IC50 = 650.0 nM 6.19 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 24530030
SF-295 IC50 = 710.0 nM 6.15 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030
MX1 IC50 = 760.0 nM 6.12 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
MCF7 IC50 = 980.0 nM 6.01 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
HL-60 IC50 = 980.0 nM 6.01 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
PC-3 IC50 = 1000.0 nM 6.0 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 24530030
MDA-MB-435 IC50 = 1000.0 nM 6.0 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 24530030
DU-145 IC50 = 1170.0 nM 5.93 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 24530030
OVCAR-8 IC50 = 1470.0 nM 5.83 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 24530030
V79 IC50 = 1500.0 nM 5.82 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 24530030
L929 IC50 = 1850.0 nM 5.73 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
31306817 10.1016/j.ejmech.2019.06.056 HL-60 1
31306817 10.1016/j.ejmech.2019.06.056 HCT-8 1
31306817 10.1016/j.ejmech.2019.06.056 SF-295 1
31306817 10.1016/j.ejmech.2019.06.056 MDA-MB-435 1
31306817 10.1016/j.ejmech.2019.06.056 PBMC 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 V79 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 MX1 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 L929 1

Data from ChEMBL 36 via Core Engine