Compound Detail

CHEMBL379715

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379715
Phase	Preclinical
Structure Type	MOL
InChI Key	JEGXVJSJPRRLJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.8

MW (Da)

4.76

ALogP

HBA

HBD

50.4

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.48

EC50 1 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	5.11	5.11	7800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.48	4.325	33000.0	2
T98G CHEMBL614775	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	7800.0	nM	5.11	Myorelaxant activity against KCL-induced contraction of Wistar rat aortic rings	16854075
NON-PROTEIN TARGET	IC50	=	33000.0	nM	4.48	Growth inhibition of human Hs683 cells after 72 hrs by MTT assay	22809560
T98G	IC50	=	34000.0	nM	4.47	Growth inhibition of human T98G cells after 72 hrs by MTT assay	22809560
NON-PROTEIN TARGET	IC50	=	68000.0	nM	4.17	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
16854075	10.1021/jm060161z	Rattus norvegicus	1
16854075	10.1021/jm060161z	Pancreatic beta cell	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