Compound Detail

CHEMBL5078868

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C=CC(=O)N[C@H](C)C(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5078868
Phase	Preclinical
Structure Type	MOL
InChI Key	SQMGCXJZSMCVHC-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.1

MW (Da)

3.32

ALogP

HBA

HBD

131.6

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.0	8.0	10.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	7.46	7.46	35.0	1
MDA-MB-231 CHEMBL400	IC50	6.96	6.96	110.0	1
HeLa CHEMBL399	IC50	6.39	6.39	410.0	1
H9c2 CHEMBL614576	IC50	5.95	5.95	1130.0	1
HEK293 CHEMBL614818	IC50	5.77	5.77	1710.0	1
L929 CHEMBL612267	IC50	5.62	5.62	2420.0	1
L02 CHEMBL4296457	IC50	5.28	5.28	5300.0	1

Parameter	Value	Units	Species
AUC	512.75	ng.hr.mL-1	Rattus norvegicus
AUC	2439.06	ng.hr.mL-1	Rattus norvegicus
CL	165.33	mL.min-1.kg-1	Rattus norvegicus
CL	36.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	426.06	nM	Rattus norvegicus
Cmax	5265.87	nM	Rattus norvegicus
F	21.02	%	Rattus norvegicus
T1/2	4.7	hr	Rattus norvegicus
T1/2	7.57	hr	Rattus norvegicus
Tmax	1.44	hr	Rattus norvegicus
Tmax	0.08	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	10.0	nM	8.0	Antiproliferative activity against human HCT-116 cell line assessed as cell grow...	34757216
Focal adhesion kinase 1	IC50	=	35.0	nM	7.46	Inhibition of human recombinant full length FAK incubated for 40 mins in presenc...	34757216
MDA-MB-231	IC50	=	110.0	nM	6.96	Antiproliferative activity against human MDA-MB-231 cell line assessed as cell g...	34757216
HeLa	IC50	=	410.0	nM	6.39	Antiproliferative activity against human HeLa cell line assessed as cell growth ...	34757216
H9c2	IC50	=	1130.0	nM	5.95	Cytotoxicity against rat H9c2 cells assessed as cell growth inhibition	34757216
HEK293	IC50	=	1710.0	nM	5.77	Cytotoxicity against HEK293 cells assessed as cell growth inhibition	34757216
L929	IC50	=	2420.0	nM	5.62	Cytotoxicity against mouse L929 cells assessed as cell growth inhibition	34757216
L02	IC50	=	5300.0	nM	5.28	Cytotoxicity against human L02 cells assessed as cell growth inhibition	34757216

PubMed	DOI	Target Context	# Activities
34757216	10.1016/j.bmcl.2021.128433	HCT-116	16
34757216	10.1016/j.bmcl.2021.128433	ADMET	14
34757216	10.1016/j.bmcl.2021.128433	Unchecked	5
34757216	10.1016/j.bmcl.2021.128433	Focal adhesion kinase 1	4
34757216	10.1016/j.bmcl.2021.128433	Insulin receptor	1
34757216	10.1016/j.bmcl.2021.128433	HeLa	1
34757216	10.1016/j.bmcl.2021.128433	Protein-tyrosine kinase 2-beta	1
34757216	10.1016/j.bmcl.2021.128433	Platelet-derived growth factor receptor alpha	1
34757216	10.1016/j.bmcl.2021.128433	Insulin receptor-related protein	1
34757216	10.1016/j.bmcl.2021.128433	Insulin-like growth factor 1 receptor	1
34757216	10.1016/j.bmcl.2021.128433	Receptor tyrosine-protein kinase erbB-2	1
34757216	10.1016/j.bmcl.2021.128433	Epidermal growth factor receptor	1
34757216	10.1016/j.bmcl.2021.128433	Mast/stem cell growth factor receptor Kit	1
34757216	10.1016/j.bmcl.2021.128433	Proto-oncogene tyrosine-protein kinase Src	1
34757216	10.1016/j.bmcl.2021.128433	HEK293	1
34757216	10.1016/j.bmcl.2021.128433	L02	1
34757216	10.1016/j.bmcl.2021.128433	L929	1
34757216	10.1016/j.bmcl.2021.128433	H9c2	1
34757216	10.1016/j.bmcl.2021.128433	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine