Compound Detail

CHEMBL187697

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Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCN3CCOCC3)ncn2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187697
Phase	Preclinical
Structure Type	MOL
InChI Key	GROXMMDEKZLOIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.0

MW (Da)

3.63

ALogP

HBA

HBD

104.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.4	8.085	4.0	2
PC-3 CHEMBL390	IC50	7.09	7.09	82.0	1
MDA-MB-231 CHEMBL400	IC50	6.77	6.77	170.0	1
WiDr CHEMBL614647	IC50	6.57	6.57	270.0	1

Parameter	Value	Units	Species
AUC	8057.83	ng.hr.mL-1	Mus musculus
Cmax	9600.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.0	nM	8.4	In vitro inhibitory activity against recombinant p56 lck tyrosine kinase express...	15546730
Unchecked	IC50	=	17.0	nM	7.77	In vivo inhibitory activity against proliferation of normal human peripheral blo...	15546730
PC-3	IC50	=	82.0	nM	7.09	Antiproliferative activity against human PC3 cells after 72 hrs	15615512
MDA-MB-231	IC50	=	170.0	nM	6.77	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs	15615512
WiDr	IC50	=	270.0	nM	6.57	Antiproliferative activity against human WiDr cells after 72 hrs	15615512

PubMed	DOI	Target Context	# Activities
15615512	10.1021/jm049486a	Mus musculus	3
15546730	10.1016/j.bmcl.2004.09.093	Unchecked	2
15615512	10.1021/jm049486a	K562	1
15615512	10.1021/jm049486a	PC-3	1
15615512	10.1021/jm049486a	MDA-MB-231	1
15615512	10.1021/jm049486a	WiDr	1

Data from ChEMBL 36 via Core Engine