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Compound Detail

CHEMBL321860

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C/N=C(\NC#N)NC[C@H]1CC[C@H](c2c[nH]cn2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321860
Phase Preclinical
Structure Type MOL
InChI Key CCOQWVUQXNRKKP-PSASIEDQSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
0.28
ALogP
4
HBA
3
HBD
98.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N6O
MW 248.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.09

Activity Summary

Ki 6 meas. best 6.9
EC50 5 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 EC50 7.11 7.1067 77.6 3
Histamine H4 receptor
CHEMBL3759
 Ki 6.9 6.9 125.0 3
Histamine H3 receptor
CHEMBL264
 Ki 5.7 5.6733 1995.3 3
Histamine H3 receptor
CHEMBL264
 EC50 5.5 5.5 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 77.62 nM 7.11 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H4 receptor EC50 = 78.0 nM 7.11 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 27007611
Histamine H4 receptor EC50 = 79.43 nM 7.1 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Histamine H4 receptor Ki = 125.89 nM 6.9 Histamine H4 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H4 receptor Ki = 125.89 nM 6.9 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor Ki = 125.0 nM 6.9 Displacement of [3H]histamine from human histamine H4 receptor expressed in huma... 27007611
Histamine H3 receptor Ki = 1995.26 nM 5.7 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 2187.76 nM 5.66 Histamine H3 receptor competition binding using [3H]Na-methylhistamine 12825954
Histamine H3 receptor Ki = 2200.0 nM 5.66 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 27007611
Histamine H3 receptor EC50 = 3162.28 nM 5.5 Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressi... 12825954
Histamine H3 receptor EC50 = 3162.28 nM 5.5 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842

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
27007611 10.1021/acs.jmedchem.6b00120 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Unchecked 1
27007611 10.1021/acs.jmedchem.6b00120 Histamine H3 receptor 1
27007611 10.1021/acs.jmedchem.6b00120 Unchecked 1

Data from ChEMBL 36 via Core Engine