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Compound Detail

CHEMBL492884

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CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492884
Phase Preclinical
Structure Type MOL
InChI Key NIJGWJIOMPHDBP-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
1.48
ALogP
5
HBA
1
HBD
58.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N5
MW 269.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.48

Activity Summary

Ki 8 meas. best 8.3
EC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 8.3 7.9667 5.0 6
Histamine H4 receptor
CHEMBL4468
 Ki 7.85 7.85 14.1 1
Histamine H4 receptor
CHEMBL4468
 EC50 7.4 7.4 39.8 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.9 5.9 1258.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06667 hr Mus musculus
T1/2 0.7167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 5.012 nM 8.3 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18817367
Histamine H4 receptor Ki = 5.012 nM 8.3 Displacement of [3H]histamine from wild type human histamine H4 receptor transfe... -
Histamine H4 receptor Ki = 6.31 nM 8.2 Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells ... 21782429
Histamine H4 receptor Ki = 7.943 nM 8.1 Displacement of [3H]histamine displacement from human recombinant histamine H4 r... 23668417
Histamine H4 receptor Ki = 14.13 nM 7.85 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18817367
Histamine H4 receptor Ki = 19.95 nM 7.7 Displacement of [3H]histamine from human histamine H4 receptor L175'5.39V mutant... -
Histamine H4 receptor EC50 = 39.81 nM 7.4 Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... 18817367
Histamine H4 receptor EC50 = 39.81 nM 7.4 Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpres... 18811133
Histamine H4 receptor Ki = 63.1 nM 7.2 Displacement of [3H]histamine from human histamine H4 receptor E182'5.46Q mutant... -
5-hydroxytryptamine receptor 3A Ki = 1258.93 nM 5.9 Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells aft... 21782429

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5058564 Fibroblast 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
18817367 10.1021/jm800670r Histamine H4 receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5

Data from ChEMBL 36 via Core Engine