Compound Detail
CHEMBL93556
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COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL93556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPQSEKMUUNQIQD-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
764.9
MW (Da)
7.04
ALogP
10
HBA
0
HBD
104.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.19
Kd 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | IC50 | 8.19 | 7.07 | 6.5 | 3 |
| Substance-P receptor CHEMBL3942 | IC50 | 8.13 | 7.82 | 7.4 | 2 |
| Cavia porcellus CHEMBL369 | Kd | 7.52 | 7.52 | 30.2 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | Kd | 7.18 | 7.18 | 66.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | IC50 | = | 6.48 | nM | 8.19 | Antagonistic activity against histamine H1 receptor | - |
| Substance-P receptor | IC50 | = | 7.36 | nM | 8.13 | Antagonistic activity against Tachykinin receptor 1 | - |
| Cavia porcellus | Kd | = | 30.2 | nM | 7.52 | Inhibition of histamine-induced contraction of guinea pig ileum in a concentrati... | - |
| Substance-P receptor | IC50 | = | 31.0 | nM | 7.51 | Antagonism of the guinea pig tachykinin NK1 receptor | - |
| Substance-P receptor | IC50 | = | 31.0 | nM | 7.51 | Inhibitory concentration against neurokinin NK1 receptor | 16220969 |
| NON-PROTEIN TARGET | Kd | = | 66.07 | nM | 7.18 | Dose-dependent inhibition of SP-induced increases in phosphatidylinositol turnov... | - |
| Histamine H1 receptor | IC50 | = | 309.0 | nM | 6.51 | Antagonism of the human histamine H1 receptor | - |
| Histamine H1 receptor | IC50 | = | 309.0 | nM | 6.51 | Inhibitory concentration against histamine H1 receptor | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10097-X | Cavia porcellus | 2 |
| - | 10.1016/S0960-894X(97)10097-X | No relevant target | 2 |
| - | 10.1016/S0960-894X(97)10097-X | Histamine H1 receptor | 1 |
| - | 10.1016/S0960-894X(97)10097-X | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10097-X | NON-PROTEIN TARGET | 1 |
| - | 10.1016/S0960-894X(97)10098-1 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10098-1 | Histamine H1 receptor | 1 |
| 16220969 | 10.1021/jm058225d | Substance-P receptor | 1 |
| 16220969 | 10.1021/jm058225d | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine