Compound Detail

CHEMBL295644

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(-c2ncn(C)c2-c2ccc3ccn(C)c3c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL295644
Phase	Preclinical
Structure Type	MOL
InChI Key	FHCFQELIQBCWKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

4.27

ALogP

HBA

HBD

50.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	7.7	7.7	20.0	1
NCI-H460 CHEMBL396	IC50	7.5	7.5	32.0	1
Tubulin beta chain CHEMBL3394	IC50	5.7	5.7	2000.0	1

Parameter	Value	Units	Species
AUC	461.0	ng.hr.mL-1	-
AUC	7050.0	ng.hr.mL-1	-
AUC	980.0	ng.hr.mL-1	-
AUC	820.0	ng.hr.mL-1	-
Cmax	447.75	nM	-
Cmax	4954.43	nM	-
Cmax	937.9	nM	-
Cmax	662.36	nM	-
F	35.7	%	Eutheria
F	44.5	%	Canis lupus familiaris
F	12.5	%	Primates
F	24.2	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	20.0	nM	7.7	Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt...	11931625
NCI-H460	IC50	=	32.0	nM	7.5	Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel...	11931625
Tubulin beta chain	IC50	=	2000.0	nM	5.7	Concentration needed to inhibit tubulin polymerization by 50%	11931625

PubMed	DOI	Target Context	# Activities
11931625	10.1021/jm010523x	ADMET	12
11931625	10.1021/jm010523x	HCT-15	1
11931625	10.1021/jm010523x	NCI-H460	1
11931625	10.1021/jm010523x	Tubulin beta chain	1

Data from ChEMBL 36 via Core Engine