Compound Detail

CHEMBL4064472

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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1)CC(C)(C)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4064472
Phase	Preclinical
Structure Type	MOL
InChI Key	ORCGAZNEXCXRPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.9

MW (Da)

6.11

ALogP

HBA

HBD

88.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.66

EC50 1 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aorta CHEMBL613606	EC50	5.03	5.03	9400.0	1
Unchecked CHEMBL612545	IC50	4.66	4.66	22000.0	1
Hs 683 CHEMBL612596	IC50	4.58	4.58	26000.0	1
T98G CHEMBL614775	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aorta	EC50	=	9400.0	nM	5.03	Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct...	27267004
Unchecked	IC50	=	22000.0	nM	4.66	Antiproliferative activity against human U373 cells after 72 hrs by MTT assay	28475330
Hs 683	IC50	=	26000.0	nM	4.58	Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay	28475330
T98G	IC50	=	26000.0	nM	4.58	Antiproliferative activity against human T98G cells after 72 hrs by MTT assay	28475330

PubMed	DOI	Target Context	# Activities
28475330	10.1021/acs.jmedchem.7b00533	Unchecked	4
27267004	10.1016/j.ejmech.2016.05.042	Unchecked	2
28475330	10.1021/acs.jmedchem.7b00533	Hs 683	1
28475330	10.1021/acs.jmedchem.7b00533	T98G	1
27267004	10.1016/j.ejmech.2016.05.042	Aorta	1

Data from ChEMBL 36 via Core Engine