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Compound Detail

CHEMBL129199

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CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129199
Phase Preclinical
Structure Type MOL
InChI Key YHFMZBHLJMFAID-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
1.56
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O
MW 243.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.36

Activity Summary

Ki 9 meas. best 7.77
Kd 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 7.77 7.2578 17.0 9
Histamine H4 receptor
CHEMBL3759
 Kd 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 17.0 nM 7.77 Displacement of [3H]- histamine from the recombinant human histamine H4 receptor 12954048
Histamine H4 receptor Ki = 17.0 nM 7.77 Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK... 16366610
Histamine H4 receptor Ki = 25.12 nM 7.6 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 22749391
Histamine H4 receptor Ki = 25.12 nM 7.6 Displacement of [3H]histamine displacement from human recombinant histamine H4 r... 23668417
Histamine H4 receptor Ki = 38.0 nM 7.42 Displacement of [3H]histamine human recombinant histamine H4 receptor 20299215
Histamine H4 receptor Kd = 39.81 nM 7.4 Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibit... 16366610
Histamine H4 receptor Ki = 79.43 nM 7.1 Displacement of [3H]histamine from wild type human histamine H4 receptor transfe... -
Histamine H4 receptor Ki = 138.04 nM 6.86 Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressin... 21944853
Histamine H4 receptor Ki = 199.53 nM 6.7 Displacement of [3H]histamine from human histamine H4 receptor E182'5.46Q mutant... -
Histamine H4 receptor Ki = 316.23 nM 6.5 Displacement of [3H]histamine from human histamine H4 receptor L175'5.39V mutant... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20212C Histamine H4 receptor 3
16366610 10.1021/jm0502081 Histamine H4 receptor 2
21944853 10.1016/j.bmcl.2011.09.001 Histamine H1 receptor 2
12954048 10.1021/jm0341047 Histamine H4 receptor 1
20299215 10.1016/j.bmcl.2010.02.097 Histamine H4 receptor 1
21944853 10.1016/j.bmcl.2011.09.001 Histamine H4 receptor 1
22749391 10.1016/j.ejmech.2012.06.016 Histamine H4 receptor 1
23668417 10.1021/jm301886t Histamine H4 receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1
37120997 10.1016/j.ejmech.2023.115409 Mycobacterium tuberculosis 1
37120997 10.1016/j.ejmech.2023.115409 RAW264.7 1

Data from ChEMBL 36 via Core Engine