Compound Detail
CHEMBL5570760
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CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)NCC2(N)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5570760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQBGBGAHQMSFKT-LYVYPOQBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
895.4
MW (Da)
2.50
ALogP
10
HBA
8
HBD
267.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrilysin CHEMBL4073 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrilysin | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fl... | 38214909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine