Compound Detail

CHEMBL47306

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COc1cc(-n2cncc2-c2ccc3c(ccn3C)c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL47306
Phase	Preclinical
Structure Type	MOL
InChI Key	IATHJPSSIWGXEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

4.06

ALogP

HBA

HBD

50.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	7.85	7.85	14.0	1
NCI-H460 CHEMBL396	IC50	7.72	7.72	19.0	1
Tubulin beta chain CHEMBL3394	IC50	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	IC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	14.0	nM	7.85	Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt...	11931625
NCI-H460	IC50	=	19.0	nM	7.72	Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel...	11931625
Tubulin beta chain	IC50	=	1800.0	nM	5.75	Concentration needed to inhibit tubulin polymerization by 50%	11931625
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of bovine brain microtubule polymerization measured up to 30 mins	30396033

PubMed	DOI	Target Context	# Activities
11931625	10.1021/jm010523x	HCT-15	1
11931625	10.1021/jm010523x	NCI-H460	1
11931625	10.1021/jm010523x	Tubulin beta chain	1
30396033	10.1016/j.ejmech.2018.10.054	Unchecked	1

Data from ChEMBL 36 via Core Engine