Compound Detail
CHEMBL36866
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Basic Information
| ChEMBL ID | CHEMBL36866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKOYTAPWWOTATD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.76
ALogP
8
HBA
6
HBD
193.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| HuTu80 CHEMBL614582 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 4.1 | nM | 8.39 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| HuTu80 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of cell growth against HuTu 80 human gastrointestinal adenocarcinoma ... | 3612694 |
| SW480 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of cell growth against SW480 human gastrointestinal adenocarcinoma ce... | 3612694 |
| HT-29 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of cell growth against HT-29 human gastrointestinal adenocarcinoma ce... | 3612694 |
| WiDr | IC50 | = | 71.0 | nM | 7.15 | Inhibition of cell growth against WIDR human gastrointestinal adenocarcinoma cel... | 3612694 |
| Thymidylate synthase | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 110930 | 10.1021/jm00191a005 | Thymidylate synthase | 2 |
| 3339615 | 10.1021/jm00397a031 | Thymidylate synthase | 1 |
| 3339615 | 10.1021/jm00397a031 | Dihydrofolate reductase | 1 |
| 3612694 | 10.1021/jm00391a042 | HuTu80 | 1 |
| 3612694 | 10.1021/jm00391a042 | HT-29 | 1 |
| 3612694 | 10.1021/jm00391a042 | SW480 | 1 |
| 3612694 | 10.1021/jm00391a042 | WiDr | 1 |
| 110930 | 10.1021/jm00191a005 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine