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Compound Detail

CHEMBL1271764

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CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271764
Phase Preclinical
Structure Type MOL
InChI Key ZGZGUAKCJRZXRV-UHFFFAOYSA-N
8
Targets
13
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

374.6
MW (Da)
2.56
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.75
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 C15H14Cl3N3O2
MW 374.65
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.39

Activity Summary

IC50 8 meas. best 6.44
Ki 4 meas. best 6.4
EC50 1 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-related protein A1
CHEMBL1293239
 IC50 6.44 6.2925 362.0 4
BCL2A1/BID
CHEMBL5169268
 IC50 6.4 6.4 400.0 1
Bcl-2-related protein A1
CHEMBL6044
 Ki 6.4 6.4 400.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.22 6.16 600.0 2
Protein RecA
CHEMBL1741171
 EC50 5.65 5.65 2220.0 1
DNA repair protein RAD51 homolog 1
CHEMBL2034807
 IC50 5.19 5.19 6430.0 1
Bcl-2-like protein 2
CHEMBL4677
 Ki 4.9 4.9 12500.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 4.9 4.9 12500.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-related protein A1 IC50 = 362.0 nM 6.44 PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... -
BCL2A1/BID IC50 = 400.0 nM 6.4 Inhibition of BFL-1 (unknown origin)/FITC-conjugated Bid BH3 peptide (unknown or... 38913996
Bcl-2-related protein A1 Ki = 400.0 nM 6.4 Displacement of fluorescent-labeled BID-BH3 peptide from His-tagged human BFL-1 ... 35385805
Bcl-2-related protein A1 IC50 = 500.0 nM 6.3 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 580.0 nM 6.24 PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... -
Bcl-2-related protein A1 IC50 = 600.0 nM 6.22 Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluoresc... 20933419
Bcl-2-related protein A1 IC50 = 650.0 nM 6.19 PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein... -
Bcl-2-related protein A1 IC50 = 800.0 nM 6.1 Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time res... 20933419
Protein RecA EC50 = 2220.0 nM 5.65 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
DNA repair protein RAD51 homolog 1 IC50 = 6430.0 nM 5.19 Inhibition of human RAD51 binding to single stranded DNA by fluorescence polariz... 23231413
Bcl-2-like protein 2 Ki = 12500.0 nM 4.9 Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-W expressed i... 35385805
Apoptosis regulator Bcl-2 Ki = 12500.0 nM 4.9 Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-2 expressed i... 35385805
Bcl-2-like protein 1 Ki = 50000.0 nM 4.3 Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-xL expressed ... 35385805

Literature References

PubMed DOI Target Context # Activities
20933419 10.1016/j.bmcl.2010.09.046 Bcl-2-related protein A1 2
23231413 10.1021/jm301565b HEK293 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23231413 10.1021/jm301565b DNA repair protein RAD51 homolog 1 1
- 10.6019/CHEMBL4495564 Chymotrypsin 1
35385805 10.1016/j.ejmech.2022.114327 Bcl-2-like protein 2 1
35385805 10.1016/j.ejmech.2022.114327 Bcl-2-like protein 1 1
35385805 10.1016/j.ejmech.2022.114327 Bcl-2-related protein A1 1
35385805 10.1016/j.ejmech.2022.114327 Apoptosis regulator Bcl-2 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1
38913996 10.1021/acs.jmedchem.4c00291 BCL2A1/BID 1

Data from ChEMBL 36 via Core Engine