Compound Detail

CHEMBL1836657

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COc1cc2c3c(c4ccc(O)cc4c2cc1OC)C[C@@H]1CCCN1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836657
Phase	Preclinical
Structure Type	MOL
InChI Key	DSYIHAGYTDJTNX-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

4.24

ALogP

HBA

HBD

41.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Daoy CHEMBL612519	IC50	10.89	10.89	0.0	1
HCT-116 CHEMBL394	IC50	9.3	9.3	0.5	1
A549 CHEMBL392	IC50	9.22	9.22	0.6	1
HT-29 CHEMBL384	IC50	8.74	8.74	1.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Daoy	IC50	=	0.013	nM	10.89	Antiproliferative activity against human Daoy cells assessed as reduction in cel...	33636537
HCT-116	IC50	=	0.5	nM	9.3	Cytotoxicity against human HCT116 cells after 96 hrs by WST-9 assay	21865039
A549	IC50	=	0.6	nM	9.22	Cytotoxicity against human A549 cells after 96 hrs by WST-9 assay	21865039
HT-29	IC50	=	1.8	nM	8.74	Cytotoxicity against human HT-29 cells after 96 hrs by WST-9 assay	21865039

PubMed	DOI	Target Context	# Activities
21865039	10.1016/j.bmcl.2011.07.120	Mus musculus	4
21865039	10.1016/j.bmcl.2011.07.120	HCT-116	3
21865039	10.1016/j.bmcl.2011.07.120	NON-PROTEIN TARGET	2
21865039	10.1016/j.bmcl.2011.07.120	A549	1
21865039	10.1016/j.bmcl.2011.07.120	HT-29	1
33636537	10.1016/j.ejmech.2021.113268	Daoy	1

Data from ChEMBL 36 via Core Engine