Compound Detail

CHEMBL120099

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COC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL120099
Phase	Preclinical
Structure Type	MOL
InChI Key	YNJLEXNLBZQNTP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

4.83

ALogP

HBA

HBD

64.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.07	6.07	860.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.03	6.03	944.0	1
Multidrug resistance-associated protein 1 CHEMBL3004	IC50	5.09	5.09	8130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	860.0	nM	6.07	Inhibitory activity against phosphodiesterase 5 from human platelets	7658441
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	944.0	nM	6.03	Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu...	27148793
Multidrug resistance-associated protein 1	IC50	=	8130.0	nM	5.09	Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein...	27148793

PubMed	DOI	Target Context	# Activities
27148793	10.1021/acs.jmedchem.6b00330	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
27148793	10.1021/acs.jmedchem.6b00330	Multidrug resistance-associated protein 1	2
7658441	10.1021/jm00018a014	cGMP-specific 3',5'-cyclic phosphodiesterase	1
27148793	10.1021/acs.jmedchem.6b00330	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine