Compound Detail
CHEMBL99055
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O=c1[nH]nc(CN2CCC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL99055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUWHBRRBKKTMQO-ICSRJNTNSA-N |
2
Targets
5
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
5.06
ALogP
4
HBA
2
HBD
74.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.3 | 10.225 | 0.1 | 4 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 73.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.4 | mL.min-1.kg-1 | Macaca mulatta |
| F | 46.0 | % | Rattus norvegicus |
| F | 23.7 | % | Macaca mulatta |
| Vd | 6.5 | L.kg-1 | Rattus norvegicus |
| Vd | 0.55 | L.kg-1 | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.05 | nM | 10.3 | Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expr... | 8709125 |
| Substance-P receptor | IC50 | = | 0.05 | nM | 10.3 | Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ov... | 15481976 |
| Substance-P receptor | IC50 | = | 0.05 | nM | 10.3 | Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cell... | 34213340 |
| Substance-P receptor | IC50 | = | 0.1 | nM | 10.0 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of Calcium channel (unknown origin) | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709125 | 10.1021/jm9506534 | Rattus norvegicus | 28 |
| 8709125 | 10.1021/jm9506534 | Rhesus monkey | 16 |
| 8709125 | 10.1021/jm9506534 | ADMET | 2 |
| 8709125 | 10.1021/jm9506534 | Substance-P receptor | 1 |
| 8709125 | 10.1021/jm9506534 | Unchecked | 1 |
| 8709125 | 10.1021/jm9506534 | Cavia porcellus | 1 |
| 8709125 | 10.1021/jm9506534 | Mustela putorius furo | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
| 15481976 | 10.1021/jm0311487 | Substance-P receptor | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Substance-P receptor | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | No relevant target | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Unchecked | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine