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Compound Detail

CHEMBL494890

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N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494890
Phase Preclinical
Structure Type MOL
InChI Key GXPQVRIHPFBPOG-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
1.01
ALogP
6
HBA
2
HBD
90.9
PSA (Ų)
0.85
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 C15H16N6
MW 280.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.64

Activity Summary

Ki 6 meas. best 7.38
EC50 4 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 7.38 7.38 41.7 2
Histamine H4 receptor
CHEMBL5657
 EC50 6.99 6.99 102.3 2
Histamine H3 receptor
CHEMBL4124
 Ki 6.92 6.92 120.2 1
Histamine H4 receptor
CHEMBL4468
 EC50 6.61 6.61 245.5 2
Histamine H4 receptor
CHEMBL4468
 Ki 6.47 6.47 338.8 2
Histamine H3 receptor
CHEMBL264
 Ki 6.03 6.03 933.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 41.69 nM 7.38 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18817367
Histamine H4 receptor Ki = 41.69 nM 7.38 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18811133
Histamine H4 receptor EC50 = 102.33 nM 6.99 Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells ass... 18817367
Histamine H4 receptor EC50 = 102.33 nM 6.99 Agonist activity at mouse histamine H4 receptor expressed in HEK293 cells coexpr... 18811133
Histamine H3 receptor Ki = 120.23 nM 6.92 Binding affinity to rat histamine H3 receptor 18811133
Histamine H4 receptor EC50 = 245.47 nM 6.61 Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... 18817367
Histamine H4 receptor EC50 = 245.47 nM 6.61 Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpres... 18811133
Histamine H4 receptor Ki = 338.84 nM 6.47 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18817367
Histamine H4 receptor Ki = 338.84 nM 6.47 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18811133
Histamine H3 receptor Ki = 933.25 nM 6.03 Binding affinity to human histamine H3 receptor 18811133

Literature References

PubMed DOI Target Context # Activities
18817367 10.1021/jm800670r Histamine H4 receptor 7
18811133 10.1021/jm8005959 Histamine H4 receptor 7
18817367 10.1021/jm800670r Liver microsomes 2
18811133 10.1021/jm8005959 Histamine H3 receptor 2
18811133 10.1021/jm8005959 Rattus norvegicus 2
18817367 10.1021/jm800670r ADMET 1
18817367 10.1021/jm800670r Rattus norvegicus 1
18817367 10.1021/jm800670r Homo sapiens 1
18817367 10.1021/jm800670r Cytochrome P450 3A4 1
18817367 10.1021/jm800670r Cytochrome P450 2D6 1
18817367 10.1021/jm800670r Cytochrome P450 2C9 1
18811133 10.1021/jm8005959 Brain 1

Data from ChEMBL 36 via Core Engine