Compound Detail
CHEMBL26116
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Basic Information
| ChEMBL ID | CHEMBL26116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSKJPAMQPJDPLL-UHFFFAOYSA-N |
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
266.1
MW (Da)
2.34
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 9.13
EC50 3 meas. best 6.7
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL3943 | Kd | 9.13 | 9.015 | 0.7 | 2 |
| Histamine H1 receptor CHEMBL231 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Histamine H3 receptor CHEMBL5076 | Kd | 5.2 | 5.2 | 6309.6 | 1 |
| Histamine H4 receptor CHEMBL3759 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 0.7413 | nM | 9.13 | Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 ... | 9873585 |
| Histamine H1 receptor | Kd | = | 1.259 | nM | 8.9 | Compound was tested for the contractile effects antagonized by mepyramine (1-100... | 9873585 |
| Histamine H1 receptor | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human recombinant histamine H1 receptor expressed in Sf9 cel... | 21044842 |
| Histamine H4 receptor | Ki | = | 1584.89 | nM | 5.8 | Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... | 21044842 |
| Histamine H3 receptor | Kd | = | 6309.57 | nM | 5.2 | Compound was tested for the agonist activity against histamine H3 receptor of gu... | 9873585 |
| Histamine H4 receptor | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cel... | 21044842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7731015 | 10.1021/jm00008a007 | Histamine H1 receptor | 12 |
| 9873585 | 10.1016/s0960-894x(98)00461-2 | Histamine H1 receptor | 9 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Histamine H4 receptor | 3 |
| 7731015 | 10.1021/jm00008a007 | Histamine H2 receptor | 2 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Histamine H1 receptor | 2 |
| 9873585 | 10.1016/s0960-894x(98)00461-2 | Histamine H2 receptor | 1 |
| 9873585 | 10.1016/s0960-894x(98)00461-2 | Histamine H3 receptor | 1 |
| 9873585 | 10.1016/s0960-894x(98)00461-2 | Muscarinic acetylcholine receptor M3 | 1 |
| 21044842 | 10.1016/j.bmcl.2010.10.041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine