Compound Detail

CHEMBL1684595

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Clc1cccc(N2CCN(CCCNc3nc(NCc4ccco4)c4ccccc4n3)CC2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684595
Phase	Preclinical
Structure Type	MOL
InChI Key	QQQAIZMWNCCTNQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.5

MW (Da)

5.77

ALogP

HBA

HBD

69.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.53	5.53	2980.0	1
HT-29 CHEMBL384	IC50	5.47	5.47	3370.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.47	5.47	3360.0	1
HCT-116 CHEMBL394	IC50	5.47	5.47	3360.0	1
DU-145 CHEMBL613508	IC50	5.43	5.43	3710.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2980.0	nM	5.53	Cytotoxicity against human MCF7 cells after 2 days by MTT assay	21353544
HT-29	IC50	=	3370.0	nM	5.47	Cytotoxicity against human HT-29 cells after 2 days by MTT assay	21353544
HCT-116	IC50	=	3360.0	nM	5.47	Cytotoxicity against human HCT116 cells after 2 days by MTT assay	21353544
NON-PROTEIN TARGET	IC50	=	3360.0	nM	5.47	Cytotoxicity against human A375P cells after 2 days by MTT assay	21353544
DU-145	IC50	=	3710.0	nM	5.43	Cytotoxicity against human DU145 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