Compound Detail

CHEMBL1996376

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O=C1C(O)=C/C(=N\c2ccccc2O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996376
Phase	Preclinical
Structure Type	MOL
InChI Key	XXUIZAYXUCISNF-GHRIWEEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

265.3

MW (Da)

3.15

ALogP

HBA

HBD

69.9

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H11NO3
MW	265.27
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	0.24

Activity Summary

IC50 12 meas. best 5.58

EC50 6 meas. best 5.51

Kd 2 meas. best 4.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.58	5.58	2610.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	5.53	5.53	2950.0	1
Streptokinase A CHEMBL1293228	EC50	5.51	5.51	3080.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.47	5.47	3397.0	1
Unchecked CHEMBL612545	IC50	5.42	4.87	3800.0	5
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.28	5.28	5230.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.23	5.23	5840.0	1
Caspase-3 CHEMBL2334	IC50	5.08	5.08	8230.0	1
Unchecked CHEMBL612545	EC50	4.97	4.97	10820.0	1
Protein RecA CHEMBL1741171	EC50	4.91	4.91	12300.0	1
HEK293 CHEMBL614818	EC50	4.83	4.83	14800.0	1
Unchecked CHEMBL612545	Kd	4.54	4.54	28800.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.42	4.42	37710.0	1
Heme oxygenase CHEMBL1075209	Kd	4.14	4.14	72800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apoptotic protease-activating factor 1	IC50	=	2610.0	nM	5.58	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Sentrin-specific protease 6	IC50	=	2950.0	nM	5.53	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Streptokinase A	EC50	=	3080.0	nM	5.51	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	3397.0	nM	5.47	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	3800.0	nM	5.42	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Sentrin-specific protease 8	IC50	=	5230.0	nM	5.28	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 7	IC50	=	5840.0	nM	5.23	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	7393.0	nM	5.13	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Caspase-3	IC50	=	8230.0	nM	5.08	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Unchecked	EC50	=	10820.0	nM	4.97	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Protein RecA	EC50	=	12300.0	nM	4.91	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	12334.0	nM	4.91	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
HEK293	EC50	=	14800.0	nM	4.83	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	23329.0	nM	4.63	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	Kd	=	28800.0	nM	4.54	Binding affinity to Neisseria meningitidis heme oxygenase	17629261
Tyrosyl-DNA phosphodiesterase 2	IC50	=	37710.0	nM	4.42	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Unchecked	IC50	=	54540.0	nM	4.26	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Heme oxygenase	Kd	=	72800.0	nM	4.14	Binding affinity to Pseudomonas aeruginosa heme oxygenase	17629261

Literature References

PubMed	DOI	Target Context	# Activities
17629261	10.1021/jm0700969	Unchecked	2
17629261	10.1021/jm0700969	Heme oxygenase	1
17629261	10.1021/jm0700969	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine