Compound Detail

CHEMBL1492017

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COCc1cc(O)nc(Nc2nc3ccc(C)cc3o2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1492017
Phase	Preclinical
Structure Type	MOL
InChI Key	AYNYOFBZPWQVCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

2.52

ALogP

HBA

HBD

93.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.25

IC50 3 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.25	6.25	560.0	1
Unchecked CHEMBL612545	EC50	5.73	5.52	1866.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.68	5.68	2108.0	1
Streptokinase A CHEMBL1293228	EC50	5.64	5.64	2265.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.29	5.29	5160.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.17	5.17	6831.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.15	5.15	7120.0	1
Streptococcus CHEMBL612313	EC50	5.1	5.1	7887.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	4.95	4.95	11130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	EC50	=	560.0	nM	6.25	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Unchecked	EC50	=	1866.0	nM	5.73	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Streptococcus sp. 'group A'	EC50	=	2108.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	2265.0	nM	5.64	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	4886.0	nM	5.31	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Trypanosoma brucei brucei	IC50	=	5160.0	nM	5.29	DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro	-
Type-1 angiotensin II receptor	IC50	=	6831.0	nM	5.17	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Kappa-type opioid receptor	IC50	=	7120.0	nM	5.15	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Streptococcus	EC50	=	7887.0	nM	5.1	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Heat shock factor protein 1	EC50	=	11130.0	nM	4.95	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2094269	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2094269	MRC5	1

Data from ChEMBL 36 via Core Engine