Compound Detail
CHEMBL3125097
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CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3125097 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SWZUPEQPZWJDHL-ALERXTORSA-N |
4
Targets
9
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1010.2
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.34
Ki 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2008 CHEMBL612818 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| C13 CHEMBL614863 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.24 | 4.1767 | 57000.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 6.6 | 10'6/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2008 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human 2008 cells | 30035541 |
| IGROV-1 | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human IGROV1 cells after 72 hrs | 30035541 |
| C13 | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human C13 cells after 72 hrs | 30035541 |
| Thymidylate synthase | Ki | = | 26000.0 | nM | 4.58 | Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by dixo... | 25427005 |
| Thymidylate synthase | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV... | 25427005 |
| Thymidylate synthase | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by U... | 25427005 |
| Thymidylate synthase | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-v... | 25427005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25353379 | 10.1021/jm501397h | No relevant target | 10 |
| 25353379 | 10.1021/jm501397h | ADMET | 10 |
| 25427005 | 10.1021/jm5011176 | Thymidylate synthase | 7 |
| 24450514 | 10.1021/jm401574p | Thymidylate synthase | 6 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | Thymidylate synthase | 3 |
| 24450514 | 10.1021/jm401574p | NON-PROTEIN TARGET | 2 |
| 25353379 | 10.1021/jm501397h | NON-PROTEIN TARGET | 2 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | 2008 | 1 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | C13 | 1 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | IGROV-1 | 1 |
Data from ChEMBL 36 via Core Engine