Compound Detail
CHEMBL4126785
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CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2Cl)CN1
Basic Information
| ChEMBL ID | CHEMBL4126785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKZIYEBJQVXMQL-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
3.50
ALogP
6
HBA
2
HBD
94.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-7 CHEMBL2443 | IC50 | 6.42 | 6.26 | 380.0 | 2 |
| Kallikrein-7 CHEMBL4295910 | IC50 | 6.16 | 5.6267 | 700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-7 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residu... | 29884582 |
| Kallikrein-7 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)... | 29884582 |
| Kallikrein-7 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residu... | 29884582 |
| Kallikrein-7 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)... | 29884582 |
| Kallikrein-7 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)... | 29884582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29884582 | 10.1016/j.bmc.2018.05.044 | Kallikrein-7 | 6 |
Data from ChEMBL 36 via Core Engine