Compound Detail

CHEMBL1958076

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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC[C@@H]1[C@@H]3O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1958076
Phase	Preclinical
Structure Type	MOL
InChI Key	CMONGIHNDXAKGU-YKSBVNFPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

4.42

ALogP

HBA

HBD

51.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.15	8.15	7.0	1
Huh-7 CHEMBL614039	IC50	7.77	7.77	17.0	1
MCF7 CHEMBL387	IC50	7.68	7.68	21.0	1
MCF-12A CHEMBL614322	IC50	7.0	7.0	100.0	1
MCF-10A CHEMBL614321	IC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	7.0	nM	8.15	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	30716712
Huh-7	IC50	=	17.0	nM	7.77	Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay	30716712
MCF7	IC50	=	21.0	nM	7.68	Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay	30716712
MCF-12A	IC50	=	100.0	nM	7.0	Cytotoxicity against human MCF12A cells after 72 hrs by SRB assay	30716712
MCF-10A	IC50	=	140.0	nM	6.85	Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay	30716712

PubMed	DOI	Target Context	# Activities
30716712	10.1016/j.ejmech.2019.01.056	Huh-7	15
30716712	10.1016/j.ejmech.2019.01.056	Mahlavu	15
22417638	10.1016/j.ejmech.2012.02.048	A549	1
22417638	10.1016/j.ejmech.2012.02.048	HL-60	1
30716712	10.1016/j.ejmech.2019.01.056	MCF7	1
30716712	10.1016/j.ejmech.2019.01.056	HCT-116	1
30716712	10.1016/j.ejmech.2019.01.056	MCF-12A	1
30716712	10.1016/j.ejmech.2019.01.056	MCF-10A	1

Data from ChEMBL 36 via Core Engine