Compound Detail

CHEMBL1794070

GSK-579289A

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C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1794070
Name	GSK-579289A
Phase	Preclinical
Structure Type	MOL
InChI Key	GILNGUYOGYOZMP-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

511.1

MW (Da)

5.45

ALogP

HBA

HBD

82.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H27ClN4O3S
MW	511.05
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-0.92

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	8.7	8.7	2.0	1
HT-29 CHEMBL384	IC50	8.52	8.52	3.0	1
COLO 205 CHEMBL614561	IC50	8.3	8.3	5.0	1
MX1 CHEMBL613704	IC50	8.05	8.05	9.0	1
A549 CHEMBL392	IC50	7.96	7.96	11.0	1
HCT-116 CHEMBL394	IC50	7.96	7.96	11.0	1
SK-OV-3 CHEMBL614925	IC50	7.96	7.96	11.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	7.68	7.68	21.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.51	6.51	310.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.38	6.38	420.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.36	6.36	440.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	IC50	6.2	6.2	630.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.92	5.92	1200.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	5.7	5.7	2000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	2.0	nM	8.7	Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichop...	19237286
HT-29	IC50	=	3.0	nM	8.52	Antiproliferative activity against human HT-29 cells after 72 hrs by luminescenc...	19237286
COLO 205	IC50	=	5.0	nM	8.3	Antiproliferative activity against human COLO205 cells after 72 hrs by luminesce...	19237286
MX1	IC50	=	9.0	nM	8.05	Antiproliferative activity against human MX1 cells after 72 hrs by luminescence-...	19237286
HCT-116	IC50	=	11.0	nM	7.96	Antiproliferative activity against human HCT116 cells after 72 hrs by luminescen...	19237286
A549	IC50	=	11.0	nM	7.96	Antiproliferative activity against human A549 cells after 72 hrs by luminescence...	19237286
SK-OV-3	IC50	=	11.0	nM	7.96	Antiproliferative activity against human SKOV3 cells after 72 hrs by luminescenc...	19237286
Serine/threonine-protein kinase Nek2	IC50	=	21.0	nM	7.68	Inhibition of human Nek2	19237286
Serine/threonine-protein kinase pim-1	IC50	=	310.0	nM	6.51	Inhibition of human PIM1	19237286
Platelet-derived growth factor receptor beta	IC50	=	420.0	nM	6.38	Inhibition of human PDGFR1beta	19237286
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	440.0	nM	6.36	Inhibition of human PI3Kdelta	19237286
Serine/threonine-protein kinase PLK3	IC50	=	630.0	nM	6.2	Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplu...	19237286
Vascular endothelial growth factor receptor 2	IC50	=	1200.0	nM	5.92	Inhibition of human VEGFR2	19237286
NUAK family SNF1-like kinase 1	IC50	=	2000.0	nM	5.7	Inhibition of human Nuak1	19237286

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303300	Fibroblast	304
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5303300	HEK-293T	304
-	10.6019/CHEMBL1961873	Tyrosine-protein kinase ABL1	14
-	10.6019/CHEMBL1961873	Epidermal growth factor receptor	10
-	10.6019/CHEMBL5303304	HEK-293T	9
-	10.6019/CHEMBL1961873	Platelet-derived growth factor receptor alpha	8
19237286	10.1016/j.bmcl.2009.01.094	Unchecked	8
-	10.6019/CHEMBL1961873	Mast/stem cell growth factor receptor Kit	8
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL1961873	Proto-oncogene tyrosine-protein kinase receptor Ret	6
-	10.6019/CHEMBL5303304	Fibroblast	5
-	10.6019/CHEMBL1961873	Cyclin-dependent kinase 2	4
-	10.6019/CHEMBL1961873	Receptor-type tyrosine-protein kinase FLT3	4
-	10.6019/CHEMBL1961873	Leucine-rich repeat serine/threonine-protein kinase 2	4
-	10.6019/CHEMBL1961873	Tyrosine-protein kinase Lyn	4
-	10.6019/CHEMBL1961873	Serine/threonine-protein kinase B-raf	4
-	10.6019/CHEMBL1961873	Protein kinase C beta type	4
-	10.6019/CHEMBL1961873	Protein kinase C theta type	2
-	10.6019/CHEMBL1961873	Protein kinase C iota type	2

Data from ChEMBL 36 via Core Engine