Compound Detail

CHEMBL1706577

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O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1706577
Phase	Preclinical
Structure Type	MOL
InChI Key	NCWJNVZGQDGGJK-YDZHTSKRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

359.4

MW (Da)

4.40

ALogP

HBA

HBD

67.5

PSA (Å²)

0.43

QED

Ro5 Violations

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	-2.18

Activity Summary

IC50 15 meas. best 5.78

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.78	5.46	1667.2	2
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	5.65	5.65	2253.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.5	5.17	3180.0	5
Unchecked CHEMBL612545	IC50	5.42	4.775	3847.0	4
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.32	5.32	4810.0	1
SUMO E1/E2 CHEMBL3137290	IC50	5.14	5.09	7160.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1667.18	nM	5.78	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Protein-tyrosine kinase 2-beta	IC50	=	2253.0	nM	5.65	PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3180.0	nM	5.5	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Unchecked	IC50	=	3847.0	nM	5.42	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	=	4790.0	nM	5.32	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	4810.0	nM	5.32	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	7186.0	nM	5.14	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
SUMO E1/E2	IC50	=	7160.0	nM	5.14	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	=	8210.0	nM	5.09	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	8960.0	nM	5.05	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
SUMO E1/E2	IC50	=	9070.0	nM	5.04	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	=	12900.0	nM	4.89	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
Unchecked	IC50	=	23300.0	nM	4.63	PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ...	-
Unchecked	IC50	=	25800.0	nM	4.59	PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ...	-
Unchecked	IC50	=	34844.0	nM	4.46	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-

Data from ChEMBL 36 via Core Engine