Compound Detail
CHEMBL3289038
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N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3289038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVWTZUKPDMRNDC-XYWHTSSQSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.27
ALogP
7
HBA
5
HBD
170.5
PSA (Ų)
0.18
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
EC50 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.87 | 6.87 | 135.0 | 1 |
| DU-145 CHEMBL613508 | EC50 | 6.82 | 6.82 | 152.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.58 | 6.58 | 264.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.61 | 5.61 | 2467.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 1.0 | nM | 9.0 | Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-am... | 24794746 |
| Coagulation factor X | Ki | = | 44.0 | nM | 7.36 | Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH subst... | 24794746 |
| PC-3 | EC50 | = | 81.0 | nM | 7.09 | Cytotoxicity against human PC3 cells assessed as inhibition of number of colonie... | 24794746 |
| NON-PROTEIN TARGET | EC50 | = | 135.0 | nM | 6.87 | Cytotoxicity against human LNCaP-C42B4 cells assessed as inhibition of number of... | 24794746 |
| DU-145 | EC50 | = | 152.0 | nM | 6.82 | Cytotoxicity against human DU145 cells assessed as inhibition of number of colon... | 24794746 |
| Trypsin | Ki | = | 264.0 | nM | 6.58 | Inhibition of human pancreas Trypsin using Boc-Gln-Ala-Arg-7-amido-4-methyl coum... | 24794746 |
| Prothrombin | Ki | = | 2467.0 | nM | 5.61 | Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hyd... | 24794746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24794746 | 10.1016/j.bmc.2014.04.013 | Suppressor of tumorigenicity 14 protein | 4 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | DU-145 | 3 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | NON-PROTEIN TARGET | 3 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | PC-3 | 3 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Liver microsome | 2 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Liver | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Plasminogen | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | No relevant target | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Cytochrome P450 3A4 | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Cytochrome P450 2D6 | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Cytochrome P450 2C9 | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Cytochrome P450 2C19 | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Urokinase-type plasminogen activator | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Coagulation factor X | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Trypsin | 1 |
| 24794746 | 10.1016/j.bmc.2014.04.013 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine