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Compound Detail

CHEMBL3560171

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O=C(c1ccccc1)C(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3560171
Phase Preclinical
Structure Type MOL
InChI Key CERJZAHSUZVMCH-UHFFFAOYSA-N
12
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

189.0
MW (Da)
2.67
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.52
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 C8H6Cl2O
MW 189.04
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.08

Activity Summary

IC50 19 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.33 4.9533 4700.0 3
NCI-H1650
CHEMBL1075518
 IC50 5.17 5.135 6800.0 2
BEAS-2B
CHEMBL4296403
 IC50 5.11 5.11 7700.0 1
NCI-H1975
CHEMBL614348
 IC50 5.1 5.1 7900.0 1
A-375
CHEMBL613859
 IC50 5.07 4.92 8500.0 2
BXPC-3
CHEMBL614530
 IC50 4.99 4.55 10200.0 2
MCF7
CHEMBL387
 IC50 4.9 4.785 12500.0 2
HCT-116
CHEMBL394
 IC50 4.89 4.89 12900.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.75 4.75 17700.0 1
L02
CHEMBL4296457
 IC50 4.71 4.71 19700.0 1
PC-3
CHEMBL390
 IC50 4.64 4.64 23100.0 1
PSN1
CHEMBL614241
 IC50 4.44 4.25 36500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human A549 cells assessed as reduction in cel... 30470491
NCI-H1650 IC50 = 6800.0 nM 5.17 Cytotoxicity against human NCI-H1650 cells assessed as decrease in cell viabilit... 29890389
BEAS-2B IC50 = 7700.0 nM 5.11 Cytotoxicity against human BEAS2B cells assessed as decrease in cell viability a... 29890389
NCI-H1975 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 30266541
NCI-H1650 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human NCI-H1650 cells assessed as reduction i... 30470491
A-375 IC50 = 8500.0 nM 5.07 Cytotoxicity against human A375 cells assessed as decrease in cell viability aft... 29890389
BXPC-3 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human BXPC-3 cells expressing wild type KRAS ... 36709650
MCF7 IC50 = 12500.0 nM 4.9 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 29890389
HCT-116 IC50 = 12900.0 nM 4.89 Antiproliferative activity against human HCT-116 cells assessed as growth inhibi... 33550182
A549 IC50 = 15900.0 nM 4.8 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33550182
A-375 IC50 = 16900.0 nM 4.77 Antiproliferative activity against human A375 cells assessed as growth inhibitio... 33550182
SH-SY5Y IC50 = 17700.0 nM 4.75 Antiproliferative activity against human SHSY-5Y cells assessed as growth inhibi... 33550182
A549 IC50 = 18700.0 nM 4.73 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 33550182
L02 IC50 = 19700.0 nM 4.71 Cytotoxicity against human L02 cells assessed as reduction in cell viability aft... 33550182
MCF7 IC50 = 21400.0 nM 4.67 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 33550182
PC-3 IC50 = 23100.0 nM 4.64 Antiproliferative activity against human PC3 cells assessed as growth inhibition... 33550182
PSN1 IC50 = 36500.0 nM 4.44 Antiproliferative activity against human PSN1 cells expressing KRAS mutant cultu... 36709650
BXPC-3 IC50 = 78200.0 nM 4.11 Antiproliferative activity against human BXPC-3 cells expressing wild type KRAS ... 36709650
PSN1 IC50 = 87400.0 nM 4.06 Antiproliferative activity against human PSN1 cells expressing KRAS mutant cultu... 36709650

Literature References

PubMed DOI Target Context # Activities
30266541 10.1016/j.bmcl.2018.09.026 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 9
29890389 10.1016/j.ejmech.2018.06.012 NCI-H1650 5
30266541 10.1016/j.bmcl.2018.09.026 NCI-H1975 4
33550182 10.1016/j.ejmech.2021.113225 A549 4
30266541 10.1016/j.bmcl.2018.09.026 NCI-H1650 3
33550182 10.1016/j.ejmech.2021.113225 MCF7 3
30597326 10.1016/j.ejmech.2018.12.051 Unchecked 3
36709650 10.1016/j.ejmech.2023.115134 Unchecked 3
30266541 10.1016/j.bmcl.2018.09.026 Unchecked 3
30266541 10.1016/j.bmcl.2018.09.026 A549 3
29890389 10.1016/j.ejmech.2018.06.012 Unchecked 2
36709650 10.1016/j.ejmech.2023.115134 PSN1 2
36709650 10.1016/j.ejmech.2023.115134 BXPC-3 2
33550182 10.1016/j.ejmech.2021.113225 Unchecked 2
29890389 10.1016/j.ejmech.2018.06.012 MCF7 1
30266541 10.1016/j.bmcl.2018.09.026 RAC-alpha serine/threonine-protein kinase 1
29890389 10.1016/j.ejmech.2018.06.012 BEAS-2B 1
29890389 10.1016/j.ejmech.2018.06.012 RAC-alpha serine/threonine-protein kinase 1
29890389 10.1016/j.ejmech.2018.06.012 3-phosphoinositide-dependent protein kinase 1 1
30470491 10.1016/j.bmcl.2018.11.035 NCI-H1975 1

Data from ChEMBL 36 via Core Engine