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Compound Detail

CHEMBL4778870

TP-040
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CC1CCN(c2ccnc(NCc3cn(C)cn3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778870
Name TP-040
Phase Preclinical
Structure Type MOL
InChI Key PWKAYICUBVNJAZ-UHFFFAOYSA-N
8
Targets
18
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.06
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C15H22N6
MW 286.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.53

Activity Summary

Ki 14 meas. best 6.44
EC50 2 meas. best 6.35
IC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 IC50 7.34 7.34 46.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.44 6.435 363.1 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.38 6.29 417.5 2
Protein O-GlcNAcase
CHEMBL5921
 EC50 6.35 6.35 450.0 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.3 6.295 501.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.16 6.16 691.8 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.72 5.715 1905.5 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.59 5.59 2570.4 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.47 5.465 3388.4 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.53 - Mus musculus
Fu 0.14 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase IC50 = 46.0 nM 7.34 Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-... 33404239
Protein O-GlcNAcase IC50 = 46.0 nM 7.34 Enzymatic OGA assay -
5-hydroxytryptamine receptor 2C Ki = 363.08 nM 6.44 GPCRScan assay: inhibition of 5-HT2C -
5-hydroxytryptamine receptor 2C Ki = 373.79 nM 6.43 GPCRScan assay: inhibition of 5-HT2C -
5-hydroxytryptamine receptor 1D Ki = 417.5 nM 6.38 GPCRScan assay: inhibition of 5-HT1D -
Protein O-GlcNAcase EC50 = 450.0 nM 6.35 In-cell western assay -
Protein O-GlcNAcase EC50 = 450.0 nM 6.35 Inhibition of OGA in human SH-SY5Y cells assessed as increase in O-GIcNAcylated ... 33404239
GABA-A receptor; anion channel Ki = 501.19 nM 6.3 GPCRScan assay: inhibition of GABAA/BZP -
GABA-A receptor; anion channel Ki = 511.7 nM 6.29 GPCRScan assay: inhibition of GABAA/BZP -
5-hydroxytryptamine receptor 1D Ki = 630.96 nM 6.2 GPCRScan assay: inhibition of 5-HT1D -
5-hydroxytryptamine receptor 2B Ki = 699.39 nM 6.16 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 691.83 nM 6.16 GPCRScan assay: inhibition of 5-HT2B -
Sodium-dependent noradrenaline transporter Ki = 1905.46 nM 5.72 GPCRScan assay: inhibition of NET -
Sodium-dependent noradrenaline transporter Ki = 1935.54 nM 5.71 GPCRScan assay: inhibition of NET -
Alpha-2B adrenergic receptor Ki = 2570.64 nM 5.59 GPCRScan assay: inhibition of Alpha2B -
Alpha-2B adrenergic receptor Ki = 2570.4 nM 5.59 GPCRScan assay: inhibition of Alpha2B -
Alpha-2C adrenergic receptor Ki = 3388.44 nM 5.47 GPCRScan assay: inhibition of Alpha2C -
Alpha-2C adrenergic receptor Ki = 3432.79 nM 5.46 GPCRScan assay: inhibition of Alpha2C -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
33404239 10.1021/acs.jmedchem.0c01712 ADMET 8
- 10.6019/CHEMBL5303304 Fibroblast 7
- 10.6019/CHEMBL5303304 U2OS 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4800732 GABA-A receptor; anion channel 4
- 10.6019/CHEMBL4800732 Sodium-dependent noradrenaline transporter 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 2C 3
- 10.6019/CHEMBL4800732 Alpha-2B adrenergic receptor 3
- 10.6019/CHEMBL4800732 Alpha-2C adrenergic receptor 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 1D 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 2B 3
33404239 10.1021/acs.jmedchem.0c01712 Protein O-GlcNAcase 3
- 10.6019/CHEMBL5608109 Hepatocyte spheroids 2
- 10.6019/CHEMBL4800732 Protein O-GlcNAcase 2
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 7 1
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 6 1
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 5A 1

Data from ChEMBL 36 via Core Engine