Compound Detail

CHEMBL557165

Enter ChEMBL ID:

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

COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557165
Phase	Preclinical
Structure Type	MOL
InChI Key	MSFMHSUTLMLTNF-UHFFFAOYSA-N
Parent Compound	CHEMBL467399
Active Moiety	CHEMBL467399

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.8

MW (Da)

2.13

ALogP

HBA

HBD

91.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP90 CHEMBL2095165	IC50	7.7	6.474	20.0	5
MCF7 CHEMBL387	IC50	7.0	7.0	100.0	1
BT-474 CHEMBL614529	IC50	7.0	7.0	100.0	1
HT-29 CHEMBL384	IC50	6.89	6.89	130.0	1
RPTEC CHEMBL614883	IC50	6.22	5.58	600.0	3

Parameter	Value	Units	Species
AUC	4800.0	ng.hr.mL-1	Mus musculus
Cmax	31370.58	nM	Mus musculus
T1/2	0.8	hr	Mus musculus
Tmax	0.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP90	IC50	=	20.0	nM	7.7	Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh...	17488003
Heat shock protein HSP90	IC50	=	30.0	nM	7.52	Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation	17488003
MCF7	IC50	=	100.0	nM	7.0	Antiproliferative activity against human MCF7 cells by MTS assay	17488003
BT-474	IC50	=	100.0	nM	7.0	Antiproliferative activity against human BT474 cells by MTS assay	17488003
HT-29	IC50	=	130.0	nM	6.89	Antiproliferative activity against human HT29 cells	17488003
Heat shock protein HSP90	IC50	=	400.0	nM	6.4	Binding affinity to HSP90 in human NDF cell lysates assessed as inhibition of bi...	17488003
RPTEC	IC50	=	600.0	nM	6.22	Antiproliferative activity against human RPTEC	17488003
Heat shock protein HSP90	IC50	=	900.0	nM	6.05	Binding affinity to human recombinant HSP90 assessed as inhibition of biotinylat...	17488003
RPTEC	IC50	=	5000.0	nM	5.3	Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for HT29 cells	17488003
RPTEC	IC50	=	6000.0	nM	5.22	Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for MCF7 cells	17488003
Heat shock protein HSP90	IC50	=	20000.0	nM	4.7	Selectivity for HSP90 in MCF7 cells over HSP90 in NDF cells	17488003

PubMed	DOI	Target Context	# Activities
17488003	10.1021/jm050752+	Heat shock protein HSP90	5
17488003	10.1021/jm050752+	Mus musculus	4
17488003	10.1021/jm050752+	RPTEC	3
17488003	10.1021/jm050752+	No relevant target	2
17488003	10.1021/jm050752+	MCF7	1
17488003	10.1021/jm050752+	BT-474	1
17488003	10.1021/jm050752+	HT-29	1
17488003	10.1021/jm050752+	Liver microsomes	1
17488003	10.1021/jm050752+	NCI-N87	1
17488003	10.1021/jm050752+	Serum	1

Data from ChEMBL 36 via Core Engine