Compound Detail

CHEMBL4226089

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COc1cc(C(=O)/C=C/c2ccc(OCCCC(=O)NCCCCN(CCCN)CCCCNCCCN)cc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4226089
Phase	Preclinical
Structure Type	MOL
InChI Key	SSEHZNZGMABKDK-SAPNQHFASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

655.9

MW (Da)

4.03

ALogP

HBA

HBD

150.4

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.12	4.12	75400.0	1
PC-3 CHEMBL390	IC50	4.09	4.09	81600.0	1
HT-29 CHEMBL384	IC50	4.04	4.04	91700.0	1
DU-145 CHEMBL613508	IC50	4.03	4.03	92500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	75400.0	nM	4.12	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	28838697
PC-3	IC50	=	81600.0	nM	4.09	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	28838697
HT-29	IC50	=	91700.0	nM	4.04	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	28838697
DU-145	IC50	=	92500.0	nM	4.03	Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay	28838697

PubMed	DOI	Target Context	# Activities
28838697	10.1016/j.bmcl.2017.08.024	DU-145	1
28838697	10.1016/j.bmcl.2017.08.024	PC-3	1
28838697	10.1016/j.bmcl.2017.08.024	HCT-116	1
28838697	10.1016/j.bmcl.2017.08.024	HT-29	1

Data from ChEMBL 36 via Core Engine