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Compound Detail

CHEMBL1271993

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O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271993
Phase Preclinical
Structure Type MOL
InChI Key MWSUIZKGNWELRF-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

361.6
MW (Da)
2.65
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.76
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 C14H11Cl3N2O3
MW 361.61
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 6.35
EC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.35 6.225 450.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.94 5.64 1140.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.89 5.855 1290.0 2
Cell cycle checkpoint protein RAD1
CHEMBL3309116
 EC50 5.3 5.3 5000.0 1
DNA repair protein RAD51 homolog 1
CHEMBL2034807
 IC50 5.17 4.935 6820.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-related protein A1 IC50 = 450.0 nM 6.35 Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time res... 20933419
Bcl-2-related protein A1 IC50 = 800.0 nM 6.1 Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluoresc... 20933419
Replicase polyprotein 1ab IC50 = 1140.0 nM 5.94 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Bcl-2-related protein A1 IC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 1510.0 nM 5.82 PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... -
Replicase polyprotein 1ab IC50 = 4530.0 nM 5.34 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Cell cycle checkpoint protein RAD1 EC50 = 5000.0 nM 5.3 Inhibition of RAD1 (unknown origin) binding to ssDNA 24856061
DNA repair protein RAD51 homolog 1 IC50 = 6820.0 nM 5.17 Inhibition of human RAD51 binding to single stranded DNA by fluorescence polariz... 23231413
DNA repair protein RAD51 homolog 1 IC50 = 20000.0 nM 4.7 Inhibition of RAD51 (unknown origin) mediated homologous recombination 36990245

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 6
23231413 10.1021/jm301565b DNA repair protein RAD51 homolog 1 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
20933419 10.1016/j.bmcl.2010.09.046 Bcl-2-related protein A1 2
23231413 10.1021/jm301565b HEK293 2
27049177 10.1021/acs.jmedchem.5b01762 DNA repair protein RAD51 homolog 1 2
23231413 10.1021/jm301565b No relevant target 1
24856061 10.1016/j.bmcl.2014.04.088 Cell cycle checkpoint protein RAD1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Chymotrypsin 1
36990245 10.1016/j.bmcl.2023.129261 DNA repair protein RAD51 homolog 1 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine