Compound Detail

CHEMBL101233

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CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(-n2ccnc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101233
Phase	Preclinical
Structure Type	MOL
InChI Key	SCKCGIGTXSIKIU-DYTRJAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

4.07

ALogP

HBA

HBD

85.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	IC50	7.22	6.7825	60.0	4
Oryctolagus cuniculus CHEMBL374	IC50	6.96	6.96	111.0	1
Thromboxane-A synthase CHEMBL4028	IC50	6.77	6.77	170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	IC50	=	60.0	nM	7.22	Inhibition of K+ induced contractions of the isolated guinea pig ileum.	8411014
Cavia porcellus	IC50	=	61.5	nM	7.21	Tested for [Ca2+] antagonism in guinea pig ileum	8411014
Cavia porcellus	IC50	=	94.2	nM	7.03	Tested for [Ca2+] antagonism in guinea pig atria	8411014
Oryctolagus cuniculus	IC50	=	111.0	nM	6.96	Tested for [Ca2+] antagonism in rabbit renal artery	8411014
Thromboxane-A synthase	IC50	=	170.0	nM	6.77	In vitro inhibition of thromboxane B2 production in rat whole blood.	8411014
Cavia porcellus	IC50	=	2150.0	nM	5.67	Tested for [Ca2+] antagonism in guinea pig right ventricle	8411014

PubMed	DOI	Target Context	# Activities
8411014	10.1021/jm00072a017	Cavia porcellus	4
8411014	10.1021/jm00072a017	Thromboxane-A synthase	1
8411014	10.1021/jm00072a017	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine