Compound Detail

CHEMBL297677

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COc1cc(-c2ncoc2-c2ccc3c(ccn3C)c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL297677
Phase	Preclinical
Structure Type	MOL
InChI Key	BNILAUOYUJPTCX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

4.53

ALogP

HBA

HBD

58.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	8.13	8.13	7.4	1
NCI-H460 CHEMBL396	IC50	7.92	7.92	12.0	1
Tubulin beta chain CHEMBL3394	IC50	6.1	6.1	790.0	1
Unchecked CHEMBL612545	IC50	6.1	6.1	790.0	1

Parameter	Value	Units	Species
AUC	-	-	-
Cmax	-	-	-
F	-	%	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	7.4	nM	8.13	Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt...	11931625
NCI-H460	IC50	=	12.0	nM	7.92	Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel...	11931625
Tubulin beta chain	IC50	=	790.0	nM	6.1	Concentration needed to inhibit tubulin polymerization by 50%	11931625
Unchecked	IC50	=	790.0	nM	6.1	Inhibition of bovine brain microtubule polymerization measured up to 30 mins	30396033

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
30396033	10.1016/j.ejmech.2018.10.054	Unchecked	1

Data from ChEMBL 36 via Core Engine