Compound Detail

CHEMBL1615278

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C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1615278
Phase	Preclinical
Structure Type	MOL
InChI Key	SWIVJTVGOIXUKC-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

544.6

MW (Da)

5.82

ALogP

HBA

HBD

82.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H27F3N4O3S
MW	544.60
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-0.94

Activity Summary

IC50 16 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	8.0	8.0	10.0	1
HCT-116 CHEMBL394	IC50	7.92	7.92	12.0	1
A549 CHEMBL392	IC50	7.85	7.85	14.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	7.6	7.6	25.0	2
SK-OV-3 CHEMBL614925	IC50	7.5	7.5	32.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.96	6.96	110.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	IC50	6.57	6.57	270.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.47	6.47	340.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.41	6.41	390.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.28	6.28	530.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.1	6.1	800.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	6.08	6.08	840.0	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	=	10.0	nM	8.0	Antiproliferative activity against human MX1 cells after 72 hrs by luminescence-...	19237286
HCT-116	IC50	=	12.0	nM	7.92	Antiproliferative activity against human HCT116 cells after 72 hrs by luminescen...	19237286
A549	IC50	=	14.0	nM	7.85	Antiproliferative activity against human A549 cells after 72 hrs by luminescence...	19237286
Serine/threonine-protein kinase Nek2	IC50	=	25.0	nM	7.6	Inhibition of human Nek2	19237286
Serine/threonine-protein kinase Nek2	IC50	=	25.0	nM	7.6	Inhibition of NEK2	21366329
SK-OV-3	IC50	=	32.0	nM	7.5	Antiproliferative activity against human SKOV3 cells after 72 hrs by luminescenc...	19237286
Platelet-derived growth factor receptor beta	IC50	=	110.0	nM	6.96	Inhibition of human PDGFR1beta	19237286
Serine/threonine-protein kinase PLK3	IC50	=	270.0	nM	6.57	Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplu...	19237286
Serine/threonine-protein kinase pim-1	IC50	=	340.0	nM	6.47	Inhibition of human PIM1	19237286
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	390.0	nM	6.41	Inhibition of human PI3Kgamma	19237286
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	530.0	nM	6.28	Inhibition of human PI3Kdelta	19237286
Vascular endothelial growth factor receptor 2	IC50	=	800.0	nM	6.1	Inhibition of human VEGFR2	19237286
NUAK family SNF1-like kinase 1	IC50	=	840.0	nM	6.08	Inhibition of human Nuak1	19237286

Literature References

PubMed	DOI	Target Context	# Activities
19237286	10.1016/j.bmcl.2009.01.094	Unchecked	8
19237286	10.1016/j.bmcl.2009.01.094	SK-OV-3	1
21366329	10.1021/jm1011726	Serine/threonine-protein kinase Nek2	1
19237286	10.1016/j.bmcl.2009.01.094	NUAK family SNF1-like kinase 1	1
19237286	10.1016/j.bmcl.2009.01.094	Vascular endothelial growth factor receptor 2	1
19237286	10.1016/j.bmcl.2009.01.094	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
19237286	10.1016/j.bmcl.2009.01.094	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
19237286	10.1016/j.bmcl.2009.01.094	Serine/threonine-protein kinase pim-1	1
19237286	10.1016/j.bmcl.2009.01.094	Platelet-derived growth factor receptor beta	1
19237286	10.1016/j.bmcl.2009.01.094	Serine/threonine-protein kinase Nek2	1
19237286	10.1016/j.bmcl.2009.01.094	Serine/threonine-protein kinase PLK1	1
19237286	10.1016/j.bmcl.2009.01.094	MX1	1
19237286	10.1016/j.bmcl.2009.01.094	A549	1
19237286	10.1016/j.bmcl.2009.01.094	HT-29	1
19237286	10.1016/j.bmcl.2009.01.094	COLO 205	1
19237286	10.1016/j.bmcl.2009.01.094	Plasma	1
19237286	10.1016/j.bmcl.2009.01.094	No relevant target	1
19237286	10.1016/j.bmcl.2009.01.094	HCT-116	1
19237286	10.1016/j.bmcl.2009.01.094	Serine/threonine-protein kinase PLK3	1

Data from ChEMBL 36 via Core Engine