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Compound Detail

CHEMBL1424694

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O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1

Basic Information

ChEMBL ID CHEMBL1424694
Phase Preclinical
Structure Type MOL
InChI Key NWGYQTVHIXHPJH-LDADJPATSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.8
MW (Da)
3.93
ALogP
4
HBA
2
HBD
91.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClN3O4
MW 407.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 14 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.1 5.74 793.5 2
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
IC50 5.61 5.3925 2443.0 4
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.57 5.57 2686.7 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 5.48 5.48 3280.0 1
Troponin, cardiac muscle
CHEMBL2095202
IC50 5.46 5.46 3446.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 5.31 5.265 4892.0 2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.01 4.965 9850.0 2
Envelope glycoprotein gp160
CHEMBL1293311
IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 793.54 nM 6.1 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2443.0 nM 5.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2686.7 nM 5.57 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Dual specificity protein phosphatase 6 IC50 = 3280.0 nM 5.48 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -
Troponin, cardiac muscle IC50 = 3446.0 nM 5.46 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 4170.0 nM 5.38 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4404.0 nM 5.36 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4539.51 nM 5.34 PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4892.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 5467.98 nM 5.26 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 6060.0 nM 5.22 PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 9850.0 nM 5.01 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
Envelope glycoprotein gp160 IC50 = 16900.0 nM 4.77 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -

Data from ChEMBL 36 via Core Engine