Compound Detail

CHEMBL537176

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CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OCc2ccsc2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL537176
Phase	Preclinical
Structure Type	MOL
InChI Key	XZCWZZDUAVANHV-VRTOBVRTSA-N
Parent Compound	CHEMBL347699
Active Moiety	CHEMBL347699

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.7

MW (Da)

6.55

ALogP

HBA

HBD

21.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	8.01	8.01	9.8	1
Canis familiaris CHEMBL373	IC50	7.85	7.85	14.0	1
Rattus norvegicus CHEMBL376	IC50	7.6	7.6	25.0	1

Parameter	Value	Units	Species
AUC	1873.0	ng.hr.mL-1	Rattus norvegicus
Cmax	1105.37	nM	Rattus norvegicus
F	32.9	%	Rattus norvegicus
Tmax	1.17	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	9.8	nM	8.01	In vitro inhibitory activity was evaluated against human squalence epoxidase	14741258
Canis familiaris	IC50	=	14.0	nM	7.85	In vitro inhibitory activity was evaluated against dog squalence epoxidase	14741258
Rattus norvegicus	IC50	=	25.0	nM	7.6	In vitro inhibitory activity was evaluated against rat squalence epoxidase	14741258

PubMed	DOI	Target Context	# Activities
14741258	10.1016/j.bmcl.2003.11.072	Canis familiaris	16
14741258	10.1016/j.bmcl.2003.11.072	Rattus norvegicus	5
14741258	10.1016/j.bmcl.2003.11.072	Homo sapiens	1
14741258	10.1016/j.bmcl.2003.11.072	No relevant target	1

Data from ChEMBL 36 via Core Engine