Compound Detail

CHEMBL4557538

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Cc1cc(C)c(CNc2nc(Cl)nc3c2ncn3C2CCCC2)c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4557538
Phase	Preclinical
Structure Type	MOL
InChI Key	VMSREYOIYAEIBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.9

MW (Da)

3.51

ALogP

HBA

HBD

88.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CT26 CHEMBL613866	IC50	7.34	7.34	45.5	1
HCT-116 CHEMBL394	IC50	7.22	7.22	60.0	1
SW-620 CHEMBL612262	IC50	7.22	7.22	60.0	1
HCT-15 CHEMBL612263	IC50	7.21	7.21	61.0	1
SW480 CHEMBL612544	IC50	7.19	7.19	64.5	1
HT-29 CHEMBL384	IC50	7.15	7.15	71.0	1
HepG2 CHEMBL395	IC50	7.1	7.1	80.0	1
A549 CHEMBL392	IC50	7.01	7.005	98.0	2
DLD-1 CHEMBL614285	IC50	6.87	6.87	135.5	1
MDA-MB-231 CHEMBL400	IC50	6.7	6.7	200.5	1
PLC-PRF-5 CHEMBL1075561	IC50	6.54	6.54	286.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CT26	IC50	=	45.5	nM	7.34	Antiproliferative activity against mouse CT26 cells assessed as reduction in cel...	31610375
HCT-116	IC50	=	60.0	nM	7.22	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	31610375
SW-620	IC50	=	60.0	nM	7.22	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	31610375
HCT-15	IC50	=	61.0	nM	7.21	Antiproliferative activity against human HCT15 cells assessed as reduction in ce...	31610375
SW480	IC50	=	64.5	nM	7.19	Antiproliferative activity against human SW480 cells assessed as reduction in ce...	31610375
HT-29	IC50	=	71.0	nM	7.15	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	31610375
HepG2	IC50	=	80.0	nM	7.1	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	31610375
A549	IC50	=	98.0	nM	7.01	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31610375
A549	IC50	=	100.0	nM	7.0	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	31610375
DLD-1	IC50	=	135.5	nM	6.87	Antiproliferative activity against human DLD1 cells assessed as reduction in cel...	31610375
MDA-MB-231	IC50	=	200.5	nM	6.7	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	31610375
PLC-PRF-5	IC50	=	286.0	nM	6.54	Antiproliferative activity against human PLC/PRF/5 cells assessed as reduction i...	31610375

PubMed	DOI	Target Context	# Activities
31610375	10.1016/j.ejmech.2019.111728	HCT-116	31
31610375	10.1016/j.ejmech.2019.111728	Unchecked	29
31610375	10.1016/j.ejmech.2019.111728	SW-620	27
31610375	10.1016/j.ejmech.2019.111728	ADMET	18
31610375	10.1016/j.ejmech.2019.111728	Hepatocyte growth factor receptor	7
31610375	10.1016/j.ejmech.2019.111728	Tyrosine-protein kinase ABL1	6
31610375	10.1016/j.ejmech.2019.111728	Tubulin	5
31610375	10.1016/j.ejmech.2019.111728	Epidermal growth factor receptor	5
31610375	10.1016/j.ejmech.2019.111728	Mast/stem cell growth factor receptor Kit	5
31610375	10.1016/j.ejmech.2019.111728	PI3-kinase p110-alpha/p85-alpha	4
31610375	10.1016/j.ejmech.2019.111728	Mitogen-activated protein kinase 1	3
31610375	10.1016/j.ejmech.2019.111728	Proto-oncogene tyrosine-protein kinase receptor Ret	3
31610375	10.1016/j.ejmech.2019.111728	Serine/threonine-protein kinase Chk2	3
31610375	10.1016/j.ejmech.2019.111728	Angiopoietin-1 receptor	3
31610375	10.1016/j.ejmech.2019.111728	Proto-oncogene tyrosine-protein kinase Src	3
31610375	10.1016/j.ejmech.2019.111728	Platelet-derived growth factor receptor alpha	3
31610375	10.1016/j.ejmech.2019.111728	Mitogen-activated protein kinase 14	2
31610375	10.1016/j.ejmech.2019.111728	Tyrosine-protein kinase BTK	2
31610375	10.1016/j.ejmech.2019.111728	Ribosomal protein S6 kinase alpha-1	2
31610375	10.1016/j.ejmech.2019.111728	A549	2

Data from ChEMBL 36 via Core Engine