Compound Detail

CHEMBL4088216

TP-030-1

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CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4088216
Name	TP-030-1
Phase	Preclinical
Structure Type	MOL
InChI Key	MAHFVAHPQSLLJF-IBGZPJMESA-N

291

Targets

301

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

402.4

MW (Da)

2.35

ALogP

HBA

HBD

67.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C23H22N4O3
MW	402.45
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.76

Activity Summary

IC50 295 meas. best 7.75

Ki 6 meas. best 8.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	Ki	8.41	8.41	3.9	3
HT-29 CHEMBL384	IC50	7.75	7.75	18.0	2
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	7.75	7.705	18.0	2
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	6.43	6.43	374.9	1
Unchecked CHEMBL612545	Ki	6.43	6.425	374.9	2
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	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
STE20/SPS1-related proline-alanine-rich protein kinase CHEMBL1163108	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
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
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
Dual specificity testis-specific protein kinase 2 CHEMBL2069163	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
Microtubule-associated serine/threonine-protein kinase 4 CHEMBL2417351	IC50	6.0	6.0	1000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.9833	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	Ki	=	3.9	nM	8.41	Affinity Biochemical interaction (TR-FRET binding assay (Invitrogen)) EUB0000719...	-
Receptor-interacting serine/threonine-protein kinase 1	Ki	=	3.9	nM	8.41	TR-FRET (human RIPK1)	-
Receptor-interacting serine/threonine-protein kinase 1	Ki	=	3.89	nM	8.41	Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluo...	29485864
HT-29	IC50	=	18.0	nM	7.75	HT29 necroptosis assay	-
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	18.0	nM	7.75	Affinity Phenotypic Cellular interaction (CytoTox 96 nonradioactive cytotoxicity...	-
HT-29	IC50	=	18.0	nM	7.75	Induction of necroptosis in human HT-29 cells assessed as increase in TNFalpha/A...	29485864
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	21.88	nM	7.66	RIPK1(RIP1PGN1) Takeda global kinase panel	-
Gamma-aminobutyric acid receptor subunit alpha-1	Ki	=	374.92	nM	6.43	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000719a GABRA1	-
Unchecked	Ki	=	374.92	nM	6.43	GPCRScan assay: inhibition of GABA/PBR	-
Unchecked	Ki	=	375.84	nM	6.42	GPCRScan assay: inhibition of GABA/PBR	-
Serine/threonine-protein kinase PLK3	IC50	=	1000.0	nM	6.0	PLK3(PLK3PHY1) Takeda global kinase panel	-
Serine/threonine-protein kinase PINK1, mitochondrial	IC50	=	1000.0	nM	6.0	PINK1(PIN1PHRE) Takeda global kinase panel	-
Serine/threonine-protein kinase N1	IC50	=	1000.0	nM	6.0	PKN1 [PRK1(PKN1LGY1)] Takeda global kinase panel	-
Serine/threonine-protein kinase N2	IC50	=	1000.0	nM	6.0	PKN2 [PRK2(PKN2LGG5)] Takeda global kinase panel	-
Serine/threonine-protein kinase PLK1	IC50	=	1000.0	nM	6.0	PLK1(PLK1LGY1) Takeda global kinase panel	-
Calcium/calmodulin-dependent protein kinase type 1B	IC50	=	1000.0	nM	6.0	CaMK1beta(PNCKLGRI) Takeda global kinase panel	-
5'-AMP-activated protein kinase catalytic subunit alpha-2	IC50	=	1000.0	nM	6.0	AMPKalpha2(PRA2LGY1) Takeda global kinase panel	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	IC50	=	1000.0	nM	6.0	AMPKalpha1(PRA1PGF1) Takeda global kinase panel	-
Serine/threonine-protein kinase pim-3	IC50	=	1000.0	nM	6.0	Pim3(PIM3LGP1) Takeda global kinase panel	-
Serine/threonine-protein kinase PLK4	IC50	=	1000.0	nM	6.0	PLK4(PLK4LGF1) Takeda global kinase panel	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507327	Unchecked	19
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4689842	Fibroblast	9
-	10.6019/CHEMBL4689842	U2OS	8
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
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/CHEMBL4689842	HEK-293T	3
-	10.6019/CHEMBL4507327	Alpha-1B adrenergic receptor	2
-	10.6019/CHEMBL4507327	Alpha-1D adrenergic receptor	2
-	10.6019/CHEMBL4507327	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL4507327	Beta-1 adrenergic receptor	2
-	10.6019/CHEMBL4507327	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL4507327	Alpha-1A adrenergic receptor	2
-	10.6019/CHEMBL4507327	Histamine H3 receptor	2
-	10.6019/CHEMBL4507327	Epidermal growth factor receptor	2
-	10.6019/CHEMBL4507327	Muscarinic acetylcholine receptor M1	2

Data from ChEMBL 36 via Core Engine