Compound Detail

CHEMBL47112

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COc1cc(-n2ccnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL47112
Phase	Preclinical
Structure Type	MOL
InChI Key	CSHQIZPZRMFTEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

3.63

ALogP

HBA

HBD

48.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	7.1	7.1	80.0	1
NCI-H460 CHEMBL396	IC50	6.57	6.57	270.0	1
Tubulin beta chain CHEMBL3394	IC50	4.46	4.46	35000.0	1

Parameter	Value	Units	Species
AUC	-	-	-
Cmax	-	-	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	80.0	nM	7.1	Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt...	11931625
NCI-H460	IC50	=	270.0	nM	6.57	Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel...	11931625
Tubulin beta chain	IC50	=	35000.0	nM	4.46	Concentration needed to inhibit tubulin polymerization by 50%	11931625

PubMed	DOI	Target Context	# Activities
11931625	10.1021/jm010523x	ADMET	3
11931625	10.1021/jm010523x	HCT-15	1
11931625	10.1021/jm010523x	NCI-H460	1
11931625	10.1021/jm010523x	Tubulin beta chain	1
19954252	10.1021/jm900968s	HCT-15	1
19954252	10.1021/jm900968s	NCI-H460	1

Data from ChEMBL 36 via Core Engine