Compound Detail

CHEMBL1321933

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O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1321933
Phase	Preclinical
Structure Type	MOL
InChI Key	VENGYPNOQYXRLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.2

MW (Da)

4.55

ALogP

HBA

HBD

79.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.89	5.89	1290.0	1
RecQ-like DNA helicase BLM CHEMBL1293237	IC50	5.85	5.85	1400.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.81	5.545	1560.0	2
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN CHEMBL2146312	IC50	5.47	5.47	3400.0	1
Calpain-2 catalytic subunit CHEMBL4143	IC50	5.44	5.44	3635.6	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.79	4.79	16200.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.73	4.73	18740.4	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.68	4.68	21100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA (cytosine-5)-methyltransferase 1	IC50	=	1290.0	nM	5.89	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
RecQ-like DNA helicase BLM	IC50	=	1400.0	nM	5.85	Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay	24012121
Dual specificity protein phosphatase 3	IC50	=	1560.0	nM	5.81	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN	IC50	=	3400.0	nM	5.47	Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay	24012121
Calpain-2 catalytic subunit	IC50	=	3635.63	nM	5.44	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Dual specificity protein phosphatase 3	IC50	=	5300.0	nM	5.28	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
Dual specificity protein phosphatase 6	IC50	=	16200.0	nM	4.79	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	18740.41	nM	4.73	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	21100.0	nM	4.68	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-

PubMed	DOI	Target Context	# Activities
24012121	10.1016/j.bmcl.2013.08.025	RecQ-like DNA helicase BLM	1
24012121	10.1016/j.bmcl.2013.08.025	Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN	1
24012121	10.1016/j.bmcl.2013.08.025	ATP-dependent DNA helicase Q1	1
24012121	10.1016/j.bmcl.2013.08.025	Unchecked	1

Data from ChEMBL 36 via Core Engine