Compound Detail
CHEMBL39851
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Basic Information
| ChEMBL ID | CHEMBL39851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBFUWHPCXNMVFC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
473.9
MW (Da)
2.23
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| HuTu80 CHEMBL614582 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 100.0 | nM | 7.0 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| Thymidylate synthase | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
| HT-29 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of cell growth against HT-29 human gastrointestinal adenocarcinoma ce... | 3612694 |
| HuTu80 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of cell growth against HuTu 80 human gastrointestinal adenocarcinoma ... | 3612694 |
| WiDr | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of cell growth against WIDR human gastrointestinal adenocarcinoma cel... | 3612694 |
| SW480 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of cell growth against SW480 human gastrointestinal adenocarcinoma ce... | 3612694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine