Compound Detail
CHEMBL4206734
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Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
Basic Information
| ChEMBL ID | CHEMBL4206734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVOAURGQNYSTPO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.29
ALogP
6
HBA
4
HBD
138.9
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-14 CHEMBL2641 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Kallikrein-6 CHEMBL4448 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Kallikrein-5 CHEMBL4447 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Kallikrein-8 CHEMBL4812 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.32 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-14 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of KLK14 (unknown origin) expressed in Pichia pastoris pre-incubated ... | 30212625 |
| Kallikrein-6 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of KLK6 (unknown origin) expressed in Pichia pastoris pre-incubated f... | 30212625 |
| Kallikrein-5 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris pre-incubated f... | 30212625 |
| Kallikrein-8 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of KLK8 (unknown origin) expressed in Pichia pastoris pre-incubated f... | 30212625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Unchecked | 3 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-6 | 2 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Trypsin | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-4 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-5 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-7 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-8 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-13 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | Kallikrein-14 | 1 |
| 30212625 | 10.1021/acs.jmedchem.8b01106 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine