Compound Detail

CHEMBL4097778

TP-030n

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CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097778
Name	TP-030n
Phase	Preclinical
Structure Type	MOL
InChI Key	IVVSBEQDCAZLFY-SFHVURJKSA-N

333

Targets

339

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

458.5

MW (Da)

1.13

ALogP

HBA

HBD

101.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H26N4O5S
MW	458.54
Aromatic Rings	2
Heavy Atoms	32
NP-Likeness	-0.98

Activity Summary

IC50 337 meas. best 6.0

Ki 2 meas. best 5.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase 38 CHEMBL1075155	IC50	6.0	6.0	1000.0	1
G protein-coupled receptor kinase 3 CHEMBL1075166	IC50	6.0	6.0	1000.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO2 CHEMBL1075195	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase OSR1 CHEMBL1163104	IC50	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124	IC50	6.0	6.0	1000.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase ICK CHEMBL1163126	IC50	6.0	6.0	1000.0	1
Microtubule-associated serine/threonine-protein kinase 1 CHEMBL1163128	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase SBK1 CHEMBL1163129	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase VRK1 CHEMBL1293199	IC50	6.0	6.0	1000.0	1
Bromodomain-containing protein 2 CHEMBL1293289	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase VRK2 CHEMBL1649059	IC50	6.0	6.0	1000.0	1
Mitotic checkpoint serine/threonine-protein kinase BUB1 CHEMBL1772932	IC50	6.0	6.0	1000.0	1
Hormonally up-regulated neu tumor-associated kinase CHEMBL1795165	IC50	6.0	6.0	1000.0	1
Bromodomain testis-specific protein CHEMBL1795185	IC50	6.0	6.0	1000.0	1
Cyclin-dependent kinase 13 CHEMBL1795192	IC50	6.0	6.0	1000.0	1
STE20-related kinase adapter protein alpha CHEMBL1795198	IC50	6.0	6.0	1000.0	1
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	6.0	6.0	1000.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.0	6.0	1000.0	1
Peripheral plasma membrane protein CASK CHEMBL1908381	IC50	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	IC50	6.0	6.0	1000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.0	6.0	1000.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.0	6.0	1000.0	1
Mixed lineage kinase domain-like protein CHEMBL1938217	IC50	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.0	6.0	1000.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.0	6.0	1000.0	1
Insulin receptor CHEMBL1981	IC50	6.0	6.0	1000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.0	6.0	1000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.0	6.0	1000.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	6.0	6.0	1000.0	1
Dual specificity testis-specific protein kinase 2 CHEMBL2069163	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	6.0	6.0	1000.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-2 CHEMBL2116	IC50	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.0	6.0	1000.0	1
Dual specificity mitogen-activated protein kinase kinase 6 CHEMBL2171	IC50	6.0	6.0	1000.0	1
Aurora kinase B CHEMBL2185	IC50	6.0	6.0	1000.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	6.0	6.0	1000.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.0	6.0	1000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.08333	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	1000.0	nM	6.0	RIPK1(RIP1PGN1) Takeda global kinase panel	-
Ribosomal protein S6 kinase alpha-6	IC50	=	1000.0	nM	6.0	RSK4(R6A6LGF1) Takeda global kinase panel	-
Ribosomal protein S6 kinase alpha-5	IC50	=	1000.0	nM	6.0	MSK1(R6A5LGY1) Takeda global kinase panel	-
Ribosomal protein S6 kinase alpha-4	IC50	=	1000.0	nM	6.0	MSK2(R6A4LGRJ) Takeda global kinase panel	-
Ribosomal protein S6 kinase alpha-1	IC50	=	1000.0	nM	6.0	RSK1 [p90RSK(R6A2CGE1)] Takeda global kinase panel	-
Ribosomal protein S6 kinase alpha-2	IC50	=	1000.0	nM	6.0	RSK3(R6A1CGE1) Takeda global kinase panel	-
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	1000.0	nM	6.0	Ros(ROS1PHY1) Takeda global kinase panel	-
Rho-associated protein kinase 2	IC50	=	1000.0	nM	6.0	ROCK2(ROC2LGG1) Takeda global kinase panel	-
Rho-associated protein kinase 1	IC50	=	1000.0	nM	6.0	ROCK1(ROC1LGY1) Takeda global kinase panel	-
Receptor-interacting serine/threonine-protein kinase 3	IC50	=	1000.0	nM	6.0	RIPK3(RIP3IGRI) Takeda global kinase panel	-
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	1000.0	nM	6.0	RIPK2(RIP2LGI1) Takeda global kinase panel	-
cAMP-dependent protein kinase catalytic subunit PRKX	IC50	=	1000.0	nM	6.0	PRKX(PRKXLGH5) Takeda global kinase panel	-
Protein kinase C zeta type	IC50	=	1000.0	nM	6.0	PKCzeta(PRKZLGP1) Takeda global kinase panel	-
Serine/threonine-protein kinase D1	IC50	=	1000.0	nM	6.0	PKD1(PRD1LHY1) Takeda global kinase panel	-
Serine/threonine-protein kinase D2	IC50	=	1000.0	nM	6.0	PKD2(PRD2LHY1) Takeda global kinase panel	-
Serine/threonine-protein kinase D3	IC50	=	1000.0	nM	6.0	PKD3(PRD3LGG5) Takeda global kinase panel	-
cGMP-dependent protein kinase 2	IC50	=	1000.0	nM	6.0	PKG2(PRG2LHY1) Takeda global kinase panel	-
Protein-tyrosine kinase 2-beta	IC50	=	1000.0	nM	6.0	PYK2(PT2BLHF1) Takeda global kinase panel	-
Serine/threonine-protein kinase RIO2	IC50	=	1000.0	nM	6.0	RIOK2(RIO2LGF1) Takeda global kinase panel	-
Protein-tyrosine kinase 6	IC50	=	1000.0	nM	6.0	Brk(PTK6LGY1) Takeda global kinase panel	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507327	Unchecked	16
29485864	10.1021/acs.jmedchem.7b01647	Receptor-interacting serine/threonine-protein kinase 1	4
-	10.6019/CHEMBL4507327	Receptor-interacting serine/threonine-protein kinase 1	3
-	10.6019/CHEMBL4507327	Epidermal growth factor receptor	2
-	10.6019/CHEMBL4507327	Ephrin type-B receptor 1	2
-	10.6019/CHEMBL4507327	Casein kinase I isoform epsilon	2
-	10.6019/CHEMBL4507327	Mitogen-activated protein kinase kinase kinase 7	2
-	10.6019/CHEMBL4507327	Cyclin-dependent kinase 11A	2
-	10.6019/CHEMBL4507327	Voltage-dependent L-type calcium channel subunit alpha-1C	2
-	10.6019/CHEMBL4507327	Androgen receptor	1
-	10.6019/CHEMBL4507327	D(2) dopamine receptor	1
-	10.6019/CHEMBL4507327	Voltage-dependent N-type calcium channel subunit alpha-1B	1
-	10.6019/CHEMBL4507327	B2 bradykinin receptor	1
-	10.6019/CHEMBL4507327	B1 bradykinin receptor	1
-	10.6019/CHEMBL4507327	Beta-1 adrenergic receptor	1
-	10.6019/CHEMBL4507327	Alpha-2A adrenergic receptor	1
-	10.6019/CHEMBL4507327	Alpha-1B adrenergic receptor	1
-	10.6019/CHEMBL4507327	Alpha-1A adrenergic receptor	1
-	10.6019/CHEMBL4507327	Bromodomain-containing protein 2	1
-	10.6019/CHEMBL4507327	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine