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Compound Detail

CHEMBL375126

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O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375126
Phase Preclinical
Structure Type MOL
InChI Key KGRJPLRFGLMQMV-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

306.1
MW (Da)
3.72
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.79
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 C15H9Cl2NO2
MW 306.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 4.7
Ki 5 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 7.51 7.51 31.0 1
Unchecked
CHEMBL612545
 Ki 7.19 7.18 65.0 2
Cholinesterase
CHEMBL1914
 Ki 4.9 4.9 12600.0 1
K562
CHEMBL385
 IC50 4.7 4.7 20000.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.48 22700.0 2
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.47 4.47 34000.0 1
HCT-116
CHEMBL394
 IC50 4.42 4.42 38000.0 1
Acetylcholinesterase
CHEMBL220
 Ki 4.32 4.32 48200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 31.0 nM 7.51 Inhibition of human liver CE1 expressed in sf21 cells 17378546
Unchecked Ki = 65.0 nM 7.19 Inhibition of rabbit liver carboxylesterase expressed in sf21 cells 17378546
Unchecked Ki = 67.0 nM 7.17 Inhibition of human intestinal carboxylesterase expressed in sf21 cells 17378546
Cholinesterase Ki = 12600.0 nM 4.9 Inhibition of human BChE 17378546
K562 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human K562 cells assessed as growth inhibitio... 34902732
Unchecked IC50 = 22700.0 nM 4.64 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 using a LZ... -
Apoptotic protease-activating factor 1 IC50 = 34000.0 nM 4.47 PUBCHEM_BIOASSAY: SAR analysis of small molecule Inhibitors of Apaf-1 in a Fluor... -
HCT-116 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human HCT-116 assessed as growth inhibition m... 34902732
Unchecked IC50 = 48000.0 nM 4.32 Antiproliferative activity against human K562/4 cells assessed as growth inhibit... 34902732
Acetylcholinesterase Ki = 48200.0 nM 4.32 Inhibition of human AChE 17378546

Literature References

PubMed DOI Target Context # Activities
34902732 10.1016/j.ejmech.2021.113997 MCF7 7
17378546 10.1021/jm061471k Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
34902732 10.1016/j.ejmech.2021.113997 MDA-MB-231 2
34902732 10.1016/j.ejmech.2021.113997 HCT-116 2
17378546 10.1021/jm061471k Liver carboxylesterase 1 1
17378546 10.1021/jm061471k Cholinesterase 1
17378546 10.1021/jm061471k Acetylcholinesterase 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34902732 10.1016/j.ejmech.2021.113997 Unchecked 1
34902732 10.1016/j.ejmech.2021.113997 K562 1

Data from ChEMBL 36 via Core Engine