Compound Detail

CHEMBL468384

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CC1(C)CC(NC(=S)Nc2ccccc2)c2cc(Cl)ccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468384
Phase	Preclinical
Structure Type	MOL
InChI Key	UHBQMDJDZKZNBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.9

MW (Da)

4.93

ALogP

HBA

HBD

33.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.5

EC50 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aorta CHEMBL613606	EC50	4.96	4.96	11100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.5	4.42	32000.0	2
T98G CHEMBL614775	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aorta	EC50	=	11100.0	nM	4.96	Myorelaxant activity in potassium depolarized Wistar rat aorta rings assessed as...	18406154
NON-PROTEIN TARGET	IC50	=	32000.0	nM	4.5	Growth inhibition of human Hs683 cells after 72 hrs by MTT assay	22809560
T98G	IC50	=	37000.0	nM	4.43	Growth inhibition of human T98G cells after 72 hrs by MTT assay	22809560
NON-PROTEIN TARGET	IC50	=	46000.0	nM	4.34	Growth inhibition of human U373 cells after 72 hrs by MTT assay	22809560

PubMed	DOI	Target Context	# Activities
22809560	10.1016/j.ejmech.2012.06.050	T98G	2
22809560	10.1016/j.ejmech.2012.06.050	NON-PROTEIN TARGET	2
18406154	10.1016/j.bmc.2008.03.065	Unchecked	1
18406154	10.1016/j.bmc.2008.03.065	Aorta	1
22809560	10.1016/j.ejmech.2012.06.050	B16-F10	1
22809560	10.1016/j.ejmech.2012.06.050	Unchecked	1
22809560	10.1016/j.ejmech.2012.06.050	Hs 683	1

Data from ChEMBL 36 via Core Engine