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Compound Detail

CHEMBL1307207

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NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1307207
Phase Preclinical
Structure Type MOL
InChI Key JBMKSILOCSVHGX-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

318.8
MW (Da)
1.71
ALogP
4
HBA
1
HBD
80.5
PSA (Ų)
0.90
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 C16H15ClN2O3
MW 318.76
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.70

Activity Summary

IC50 6 meas. best 5.23
EC50 3 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.84 6.84 146.0 1
Unchecked
CHEMBL612545
 EC50 5.66 5.57 2184.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.23 5.23 5840.0 1
Caspase-3
CHEMBL2334
 IC50 5.13 5.13 7350.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.05 5.05 8880.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.87 4.87 13567.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.75 4.75 17800.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 146.0 nM 6.84 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 2184.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3287.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Sentrin-specific protease 6 IC50 = 5840.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 7350.0 nM 5.13 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 8 IC50 = 8880.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 13567.0 nM 4.87 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Sentrin-specific protease 7 IC50 = 17800.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Hexokinase HKDC1 IC50 = 25900.0 nM 4.59 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine