Compound Detail

CHEMBL1684593

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cccc(N2CCN(CCCCNc3nc(NCc4ccco4)c4ccccc4n3)CC2)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684593
Phase	Preclinical
Structure Type	MOL
InChI Key	LGLWJBWIGNYJOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

5.47

ALogP

HBA

HBD

69.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.08	6.08	840.0	1
HT-29 CHEMBL384	IC50	6.07	6.07	860.0	1
DU-145 CHEMBL613508	IC50	5.97	5.97	1070.0	1
MCF7 CHEMBL387	IC50	5.5	5.5	3140.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.41	5.41	3900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	840.0	nM	6.08	Cytotoxicity against human HCT116 cells after 2 days by MTT assay	21353544
HT-29	IC50	=	860.0	nM	6.07	Cytotoxicity against human HT-29 cells after 2 days by MTT assay	21353544
DU-145	IC50	=	1070.0	nM	5.97	Cytotoxicity against human DU145 cells after 2 days by MTT assay	21353544
MCF7	IC50	=	3140.0	nM	5.5	Cytotoxicity against human MCF7 cells after 2 days by MTT assay	21353544
NON-PROTEIN TARGET	IC50	=	3900.0	nM	5.41	Cytotoxicity against human A375P cells after 2 days by MTT assay	21353544

PubMed	DOI	Target Context	# Activities
21353544	10.1016/j.bmcl.2011.01.117	DU-145	2
21353544	10.1016/j.bmcl.2011.01.117	HT-29	2
21353544	10.1016/j.bmcl.2011.01.117	HCT-116	2
21353544	10.1016/j.bmcl.2011.01.117	NON-PROTEIN TARGET	2
21353544	10.1016/j.bmcl.2011.01.117	MCF7	2
21353544	10.1016/j.bmcl.2011.01.117	Heat shock protein HSP90	2

Data from ChEMBL 36 via Core Engine