Compound Detail

CHEMBL4549667

TP-030-2

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4549667
Name	TP-030-2
Phase	Preclinical
Structure Type	MOL
InChI Key	KHVVJKLNKLQLJZ-SFHVURJKSA-N

296

Targets

311

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

481.4

MW (Da)

3.12

ALogP

HBA

HBD

67.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C23H21BrN4O3
MW	481.35
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-0.65

Activity Summary

IC50 294 meas. best 8.89

Ki 17 meas. best 9.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	Ki	9.37	9.37	0.4	2
HT-29 CHEMBL384	IC50	8.89	8.89	1.3	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	8.89	8.445	1.3	2
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL3784911	IC50	7.0	7.0	100.0	1
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	6.46	6.46	346.6	1
Unchecked CHEMBL612545	Ki	6.46	6.46	342.8	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

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-interacting serine/threonine-protein kinase 1	Ki	=	0.43	nM	9.37	Affinity Biochemical interaction (TR-FRET binding assay (Invitrogen)) EUB0000720...	-
Receptor-interacting serine/threonine-protein kinase 1	Ki	=	0.43	nM	9.37	TR-FRET (human RIPK1)	-
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	1.3	nM	8.89	Affinity Phenotypic Cellular interaction (CytoTox 96 nonradioactive cytotoxicity...	-
HT-29	IC50	=	1.3	nM	8.89	HT29 necroptosis assay	-
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	10.0	nM	8.0	RIPK1(RIP1PGN1) Takeda global kinase panel	-
Receptor-interacting serine/threonine-protein kinase 1	IC50	=	100.0	nM	7.0	TR-FRET (mouse RIPK1)	-
Gamma-aminobutyric acid receptor subunit alpha-1	Ki	=	346.58	nM	6.46	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000720a GABRA1	-
Unchecked	Ki	=	342.77	nM	6.46	GPCRScan assay: inhibition of GABA/PBR	-
Unchecked	Ki	=	346.58	nM	6.46	GPCRScan assay: inhibition of GABA/PBR	-
Serine/threonine-protein kinase PLK1	IC50	=	1000.0	nM	6.0	PLK1(PLK1LGY1) Takeda global kinase panel	-
NUAK family SNF1-like kinase 1	IC50	=	1000.0	nM	6.0	NuaK1(NUA1LGF5) 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 N1	IC50	=	1000.0	nM	6.0	PKN1 [PRK1(PKN1LGY1)] 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 pim-3	IC50	=	1000.0	nM	6.0	Pim3(PIM3LGP1) Takeda global kinase panel	-
Serine/threonine-protein kinase pim-2	IC50	=	1000.0	nM	6.0	Pim2(PIM2LHY1) Takeda global kinase panel	-
Serine/threonine-protein kinase pim-1	IC50	=	1000.0	nM	6.0	Pim1(PIM1LGP1) Takeda global kinase panel	-
Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform	IC50	=	1000.0	nM	6.0	PhKgamma1(PHG1LHY1) Takeda global kinase panel	-
NUAK family SNF1-like kinase 2	IC50	=	1000.0	nM	6.0	NuaK2(NUA2LHY1) Takeda global kinase panel	-
Serine/threonine-protein kinase PAK 4	IC50	=	1000.0	nM	6.0	PAK4(PAK4CGY1) Takeda global kinase panel	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507326	Unchecked	19
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL4689842	U2OS	10
-	10.6019/CHEMBL4689842	HEK-293T	8
-	10.6019/CHEMBL4689842	Fibroblast	8
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507326	Alpha-2A adrenergic receptor	4
-	10.6019/CHEMBL4507326	Receptor-interacting serine/threonine-protein kinase 1	3
-	10.6019/CHEMBL4507326	Alpha-2B adrenergic receptor	3
-	10.6019/CHEMBL4507326	Alpha-2C adrenergic receptor	3
-	10.6019/CHEMBL4507326	5-hydroxytryptamine receptor 2A	3
-	10.6019/CHEMBL4507326	Sigma intracellular receptor 2	3
-	10.6019/CHEMBL4507326	Histamine H3 receptor	2
-	10.6019/CHEMBL4507326	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL4507326	Histamine H2 receptor	2
-	10.6019/CHEMBL4507326	Alpha-1A adrenergic receptor	2
-	10.6019/CHEMBL4507326	Muscarinic acetylcholine receptor M1	2

Data from ChEMBL 36 via Core Engine