Compound Detail

CHEMBL391282

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COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(N2CCN(C)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL391282
Phase	Preclinical
Structure Type	MOL
InChI Key	IUYWJWQTZKZBQI-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

4.16

ALogP

HBA

HBD

45.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.11	5.11	7800.0	1
MCF7 CHEMBL387	IC50	5.07	5.07	8500.0	1
ADMET CHEMBL612558	IC50	4.64	4.64	22700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	7800.0	nM	5.11	Antiproliferative activity against human HCT116 cells	17804245
MCF7	IC50	=	8500.0	nM	5.07	Antiproliferative activity against human MCF7 cells	17804245
ADMET	IC50	=	22700.0	nM	4.64	Antiproliferative activity against human CCL186 cells	17804245

PubMed	DOI	Target Context	# Activities
17804245	10.1016/j.bmc.2007.07.042	HCT-116	38
17804245	10.1016/j.bmc.2007.07.042	MCF7	2
18031869	10.1016/j.ejmech.2007.10.007	Staphylococcus aureus	2
18031869	10.1016/j.ejmech.2007.10.007	ADMET	2
18031869	10.1016/j.ejmech.2007.10.007	Escherichia coli	2
17804245	10.1016/j.bmc.2007.07.042	ADMET	1
17964170	10.1016/j.bmc.2007.10.006	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine