Compound Detail
CHEMBL80135
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Cc1c(N(C)Cc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
Basic Information
| ChEMBL ID | CHEMBL80135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLONLVVONCLGDP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.91
ALogP
8
HBA
5
HBD
179.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 700.0 | nM | 6.16 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
| HT-29 | IC50 | = | 2700.0 | nM | 5.57 | In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... | 6694171 |
| Dihydrofolate reductase | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| Unchecked | IC50 | = | 3600.0 | nM | 5.44 | In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... | 6694171 |
| SW480 | IC50 | = | 4800.0 | nM | 5.32 | In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... | 6694171 |
| WiDr | IC50 | = | 4800.0 | nM | 5.32 | In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells... | 6694171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6694171 | 10.1021/jm00368a023 | Unchecked | 1 |
| 6694171 | 10.1021/jm00368a023 | HT-29 | 1 |
| 6694171 | 10.1021/jm00368a023 | SW480 | 1 |
| 6694171 | 10.1021/jm00368a023 | WiDr | 1 |
| 3339615 | 10.1021/jm00397a031 | Thymidylate synthase | 1 |
| 3339615 | 10.1021/jm00397a031 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine