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Compound Detail

CHEMBL4748908

TP-040n
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CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748908
Name TP-040n
Phase Preclinical
Structure Type MOL
InChI Key BNXNWRSVYQHTOH-UHFFFAOYSA-N
16
Targets
36
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
1.88
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5
MW 297.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.53

Activity Summary

Ki 36 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 7.09 7.0375 81.3 4
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.91 6.905 123.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 6.84 6.835 144.5 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.59 6.58 257.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.55 6.545 281.8 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.48 6.48 331.1 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.39 6.385 407.4 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.37 6.345 426.6 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.22 6.22 602.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.16 6.14 691.8 2
Histamine H4 receptor
CHEMBL3759
 Ki 6.16 6.1525 691.8 4
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.08 6.07 831.8 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.84 5.835 1445.4 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.74 5.715 1819.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.52 5.515 3019.9 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.29 5.25 5128.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 81.28 nM 7.09 GPCRScan assay: inhibition of H3 -
Histamine H3 receptor Ki = 92.76 nM 7.03 GPCRScan assay: inhibition of H3 -
Histamine H3 receptor Ki = 93.33 nM 7.03 GPCRScan assay: inhibition of H3 -
Histamine H3 receptor Ki = 99.57 nM 7.0 GPCRScan assay: inhibition of H3 -
Sigma non-opioid intracellular receptor 1 Ki = 123.03 nM 6.91 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 125.1 nM 6.9 GPCRScan assay: inhibition of Sigma 1 -
Histamine H2 receptor Ki = 144.54 nM 6.84 GPCRScan assay: inhibition of H2 -
Histamine H2 receptor Ki = 148.82 nM 6.83 GPCRScan assay: inhibition of H2 -
5-hydroxytryptamine receptor 2C Ki = 257.04 nM 6.59 GPCRScan assay: inhibition of 5-HT2C -
5-hydroxytryptamine receptor 2C Ki = 266.79 nM 6.57 GPCRScan assay: inhibition of 5-HT2C -
5-hydroxytryptamine receptor 2B Ki = 281.84 nM 6.55 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 290.75 nM 6.54 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 7 Ki = 334.53 nM 6.48 GPCRScan assay: inhibition of 5-HT7A -
5-hydroxytryptamine receptor 7 Ki = 331.13 nM 6.48 GPCRScan assay: inhibition of 5-HT7A -
Alpha-2C adrenergic receptor Ki = 407.38 nM 6.39 GPCRScan assay: inhibition of Alpha2C -
Alpha-2C adrenergic receptor Ki = 414.29 nM 6.38 GPCRScan assay: inhibition of Alpha2C -
Alpha-2B adrenergic receptor Ki = 426.58 nM 6.37 GPCRScan assay: inhibition of Alpha2B -
Alpha-2B adrenergic receptor Ki = 475.35 nM 6.32 GPCRScan assay: inhibition of Alpha2B -
5-hydroxytryptamine receptor 6 Ki = 606.4 nM 6.22 GPCRScan assay: inhibition of 5-HT6 -
5-hydroxytryptamine receptor 6 Ki = 602.56 nM 6.22 GPCRScan assay: inhibition of 5-HT6 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 U2OS 5
- 10.6019/CHEMBL4800732 Histamine H4 receptor 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4800732 Histamine H3 receptor 5
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 5A 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 2A 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 7 3
- 10.6019/CHEMBL4800732 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL4800732 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4800732 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4800732 Alpha-2B adrenergic receptor 3
- 10.6019/CHEMBL4800732 5-hydroxytryptamine receptor 2C 3
- 10.6019/CHEMBL4800732 Histamine H2 receptor 3
- 10.6019/CHEMBL4800732 Sodium-dependent noradrenaline transporter 3

Data from ChEMBL 36 via Core Engine