Compound Detail

CHEMBL57013

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COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL57013
Phase	Preclinical
Structure Type	MOL
InChI Key	FJZWVTQJLJAQAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.5

MW (Da)

3.30

ALogP

HBA

HBD

187.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.43

EC50 5 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.47	6.47	342.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	6.43	6.43	370.0	1
Unchecked CHEMBL612545	IC50	6.03	5.6367	931.0	3
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.47	5.47	3390.0	1
BJ CHEMBL614358	EC50	5.34	5.1867	4561.0	3
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.29	5.29	5100.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.06	5.06	8700.0	1
Unchecked CHEMBL612545	EC50	4.86	4.86	13910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	342.0	nM	6.47	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
M-phase inducer phosphatase 2	IC50	=	370.0	nM	6.43	Inhibitory activity against recombinant human cell division cycle 25B	11708908
Unchecked	IC50	=	931.0	nM	6.03	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	2578.0	nM	5.59	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Apoptotic protease-activating factor 1	IC50	=	3390.0	nM	5.47	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
BJ	EC50	=	4561.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Dual specificity protein phosphatase 3	IC50	=	5100.0	nM	5.29	Inhibitory Activity against Recombinant Human VHR	11708908
Unchecked	IC50	=	5130.0	nM	5.29	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
BJ	EC50	=	5906.0	nM	5.23	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	8700.0	nM	5.06	Inhibitory Activity against Recombinant Human PTP1	11708908
BJ	EC50	=	10252.0	nM	4.99	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	13910.0	nM	4.86	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

PubMed	DOI	Target Context	# Activities
3656364	10.1021/jm00393a040	Staphylococcus aureus	1
3656364	10.1021/jm00393a040	Escherichia coli	1
3656364	10.1021/jm00393a040	Salmonella enterica subsp. enterica serovar Gallinarum	1
3656364	10.1021/jm00393a040	Klebsiella pneumoniae	1
3656364	10.1021/jm00393a040	Mycolicibacterium smegmatis	1
3656364	10.1021/jm00393a040	Candida albicans	1
3656364	10.1021/jm00393a040	Pseudomonas aeruginosa	1
3656364	10.1021/jm00393a040	CCRF-CEM	1
3656364	10.1021/jm00393a040	L1210	1
3656364	10.1021/jm00393a040	B16	1
3656364	10.1021/jm00393a040	P388	1
3656364	10.1021/jm00393a040	Epidermoid carcinoma cell line	1
11708908	10.1021/jm0102046	M-phase inducer phosphatase 2	1
11708908	10.1021/jm0102046	Dual specificity protein phosphatase 3	1
11708908	10.1021/jm0102046	Tyrosine-protein phosphatase non-receptor type 1	1

Data from ChEMBL 36 via Core Engine