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Compound Detail

CHEMBL1704267

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O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12

Basic Information

ChEMBL ID CHEMBL1704267
Phase Preclinical
Structure Type MOL
InChI Key RFAKOGFXPBSUBF-YDZHTSKRSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
4.40
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.43
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 C21H14FN3O2
MW 359.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.11

Activity Summary

IC50 15 meas. best 5.7
EC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 2-beta
CHEMBL5469
IC50 5.7 5.7 2006.0 1
SUMO-activating enzyme
CHEMBL2095174
IC50 5.64 5.305 2280.0 2
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
IC50 5.53 5.53 2965.6 1
SUMO E1/E2
CHEMBL3137290
IC50 5.36 5.225 4330.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
IC50 5.25 5.25 5570.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.25 5.0825 5570.0 4
Unchecked
CHEMBL612545
IC50 5.07 4.745 8594.0 4
Unchecked
CHEMBL612545
EC50 4.42 4.42 37860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 2-beta IC50 = 2006.0 nM 5.7 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
SUMO-activating enzyme IC50 = 2280.0 nM 5.64 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 2965.6 nM 5.53 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
SUMO E1/E2 IC50 = 4330.0 nM 5.36 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 5570.0 nM 5.25 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 5570.0 nM 5.25 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 6440.0 nM 5.19 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
SUMO E1/E2 IC50 = 8060.0 nM 5.09 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Unchecked IC50 = 8594.0 nM 5.07 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 8830.0 nM 5.05 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
SUMO-activating enzyme IC50 = 10640.0 nM 4.97 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 15005.0 nM 4.82 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Unchecked IC50 = 26100.0 nM 4.58 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -
Unchecked IC50 = 31200.0 nM 4.51 PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ... -
Unchecked EC50 = 37860.0 nM 4.42 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -

Data from ChEMBL 36 via Core Engine