Compound Detail

CHEMBL1683851

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COc1cc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683851
Phase	Preclinical
Structure Type	MOL
InChI Key	KKJJDHIJBQHOMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.5

MW (Da)

5.04

ALogP

HBA

HBD

35.9

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.56	4.56	27630.0	1
A549 CHEMBL392	IC50	4.56	4.56	27600.0	1
SK-MEL-2 CHEMBL614917	IC50	4.48	4.48	32870.0	1
DU-145 CHEMBL613508	IC50	4.37	4.37	43050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	27600.0	nM	4.56	Anticancer activity against human A549 cells by MTT assay	21306907
HT-29	IC50	=	27630.0	nM	4.56	Anticancer activity against human HT-29 cells by MTT assay	21306907
SK-MEL-2	IC50	=	32870.0	nM	4.48	Anticancer activity against human SK-MEL-2 cells by MTT assay	21306907
DU-145	IC50	=	43050.0	nM	4.37	Anticancer activity against human DU145 cells by MTT assay	21306907

PubMed	DOI	Target Context	# Activities
21306907	10.1016/j.bmc.2011.01.023	A549	2
21306907	10.1016/j.bmc.2011.01.023	DU-145	2
21306907	10.1016/j.bmc.2011.01.023	HT-29	2
21306907	10.1016/j.bmc.2011.01.023	SK-MEL-2	2
21306907	10.1016/j.bmc.2011.01.023	SK-OV-3	2

Data from ChEMBL 36 via Core Engine