Compound Detail
CHEMBL128586
7-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-9-METHYL-5-P-TOLYL-8,9,10,11-TETRAHYDRO-7H-1,7,11A-TRIAZA-CYCLOOCTA[B]NAPHTHALENE-6,12-DIONE (ATROPISOMERIC MIX) Enter ChEMBL ID:
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Cc1ccc(-c2c3n(c(=O)c4ncccc24)CC[C@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL128586 |
| Name | 7-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-9-METHYL-5-P-TOLYL-8,9,10,11-TETRAHYDRO-7H-1,7,11A-TRIAZA-CYCLOOCTA[B]NAPHTHALENE-6,12-DIONE (ATROPISOMERIC MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDXQLWNPGRANTO-SFHVURJKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.5
MW (Da)
7.09
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.07 | 7.27 | 8.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 8.6 | nM | 8.07 | Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi... | 10508446 |
| Substance-P receptor | IC50 | = | 340.0 | nM | 6.47 | Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP bi... | 10508446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508446 | 10.1021/jm990220r | Cavia porcellus | 3 |
| 10508446 | 10.1021/jm990220r | Substance-P receptor | 2 |
Data from ChEMBL 36 via Core Engine