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Compound Detail

CHEMBL1302524

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CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1

Basic Information

ChEMBL ID CHEMBL1302524
Phase Preclinical
Structure Type MOL
InChI Key SLPYZNNPGREBMV-UHFFFAOYSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
3.27
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClNO5
MW 369.76
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

IC50 16 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 6.65 6.06 225.0 2
Unchecked
CHEMBL612545
IC50 5.56 5.41 2744.0 3
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 5.54 5.54 2920.0 1
SUMO-activating enzyme
CHEMBL2095174
IC50 5.42 5.09 3770.0 2
Sentrin-specific protease 6
CHEMBL1741215
IC50 5.39 5.39 4080.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 5.22 5.22 5990.0 1
Hexokinase HKDC1
CHEMBL1741200
IC50 5.21 5.135 6230.0 2
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
IC50 5.09 5.09 8030.0 1
Sentrin-specific protease 7
CHEMBL1741213
IC50 5.05 5.05 8900.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
IC50 5.03 5.03 9395.0 1
Caspase-3
CHEMBL2334
IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 225.0 nM 6.65 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Unchecked IC50 = 2744.0 nM 5.56 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Apoptotic protease-activating factor 1 IC50 = 2920.0 nM 5.54 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 3350.0 nM 5.47 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
SUMO-activating enzyme IC50 = 3770.0 nM 5.42 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Sentrin-specific protease 6 IC50 = 4080.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 4460.0 nM 5.35 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 4768.0 nM 5.32 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Sentrin-specific protease 8 IC50 = 5990.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Hexokinase HKDC1 IC50 = 6230.0 nM 5.21 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 8030.0 nM 5.09 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Hexokinase HKDC1 IC50 = 8680.0 nM 5.06 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Sentrin-specific protease 7 IC50 = 8900.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 9395.0 nM 5.03 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Caspase-3 IC50 = 14200.0 nM 4.85 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
SUMO-activating enzyme IC50 = 17310.0 nM 4.76 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -

Data from ChEMBL 36 via Core Engine