Compound Detail
CHEMBL1184949
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N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1184949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMJHMNZGTJDKCS-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
6.27
ALogP
6
HBA
4
HBD
135.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-4 CHEMBL4446 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Kallikrein-2 CHEMBL2442 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Kallikrein-1 CHEMBL2319 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Kallikrein-8 CHEMBL4812 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-4 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem ... | - |
| Kallikrein-2 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem ... | - |
| Kallikrein-1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem ... | - |
| Kallikrein-8 | IC50 | = | 1160.0 | nM | 5.94 | Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem ... | - |
| Urokinase-type plasminogen activator | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of recombinant uPA (unknown origin) using Biophen CS-61(44) as substr... | - |
| Coagulation factor X | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate | - |
| Plasminogen | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00288E | Unchecked | 9 |
| - | 10.1039/C5MD00288E | Kallikrein-1 | 2 |
| - | 10.1039/C5MD00288E | Kallikrein-2 | 2 |
| - | 10.1039/C5MD00288E | Kallikrein-4 | 2 |
| 30571121 | 10.1021/acs.jmedchem.8b01466 | ATP-dependent Clp protease proteolytic subunit | 2 |
| - | 10.1039/C5MD00288E | Kallikrein-8 | 1 |
| - | 10.1039/C5MD00288E | Urokinase-type plasminogen activator | 1 |
| - | 10.1039/C5MD00288E | Tissue-type plasminogen activator | 1 |
| - | 10.1039/C5MD00288E | Prothrombin | 1 |
| - | 10.1039/C5MD00288E | Plasminogen | 1 |
| - | 10.1039/C5MD00288E | Coagulation factor X | 1 |
| - | 10.1039/C5MD00288E | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine