Compound Detail

CHEMBL88799

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O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88799
Phase	Preclinical
Structure Type	MOL
InChI Key	LHTCPUPSLZUZHR-ZWTKJYBESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

4.57

ALogP

HBA

HBD

90.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.52

IC50 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	8.22	8.22	6.0	1
Oryctolagus cuniculus CHEMBL374	EC50	6.52	6.52	300.0	1
P2Y purinoceptor 12 CHEMBL2001	EC50	6.02	5.65	960.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	6.0	nM	8.22	Inhibition of human platelet PDE by inhibiting cyclic Adenosine monophosphate (c...	1321910
Oryctolagus cuniculus	EC50	=	300.0	nM	6.52	Inhibition of platelet aggregation using collagen as activating agent in rabbit ...	1321910
P2Y purinoceptor 12	EC50	=	960.0	nM	6.02	Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activati...	1321910
P2Y purinoceptor 12	EC50	=	5260.0	nM	5.28	Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activati...	1321910

PubMed	DOI	Target Context	# Activities
1321910	10.1021/jm00092a019	P2Y purinoceptor 12	2
1321910	10.1021/jm00092a019	Phosphodiesterase 3	1
1321910	10.1021/jm00092a019	Oryctolagus cuniculus	1
1321910	10.1021/jm00092a019	cGMP-dependent 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine