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Compound Detail

CHEMBL320331

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c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320331
Phase Preclinical
Structure Type MOL
InChI Key RETVAMKTDRMQFH-DZGCQCFKSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.85
ALogP
3
HBA
1
HBD
47.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O2
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.23

Activity Summary

EC50 4 meas. best 6.9
Ki 4 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 EC50 6.9 6.885 125.9 2
Histamine H3 receptor
CHEMBL264
 EC50 6.72 6.71 190.6 2
Histamine H3 receptor
CHEMBL264
 Ki 6.5 6.49 316.2 2
Histamine H4 receptor
CHEMBL3759
 Ki 6.4 6.38 398.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 125.89 nM 6.9 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Histamine H4 receptor EC50 = 134.9 nM 6.87 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H3 receptor EC50 = 190.55 nM 6.72 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H3 receptor EC50 = 199.53 nM 6.7 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 316.23 nM 6.5 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 331.13 nM 6.48 Histamine H3 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H4 receptor Ki = 398.11 nM 6.4 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor Ki = 436.52 nM 6.36 Histamine H4 receptor competition binding using [3H]Na-methylhistamine 12825954

Literature References

PubMed DOI Target Context # Activities
12825954 10.1021/jm0300025 Histamine H3 receptor 3
12825954 10.1021/jm0300025 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 3

Data from ChEMBL 36 via Core Engine