Compound Detail
CHEMBL37061
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Basic Information
| ChEMBL ID | CHEMBL37061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFAJRSFHQCUKQB-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
472.9
MW (Da)
2.11
ALogP
8
HBA
6
HBD
193.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HuTu80 CHEMBL614582 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| SW480 CHEMBL612544 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.42 | 8.42 | 3.8 | 2 |
| Thymidylate synthase CHEMBL3160 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HuTu80 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of cell growth against HuTu 80 human gastrointestinal adenocarcinoma ... | 3612694 |
| SW480 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of cell growth against SW480 human gastrointestinal adenocarcinoma ce... | 3612694 |
| WiDr | IC50 | = | 2.1 | nM | 8.68 | Inhibition of cell growth against WIDR human gastrointestinal adenocarcinoma cel... | 3612694 |
| HT-29 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of cell growth against HT-29 human gastrointestinal adenocarcinoma ce... | 3612694 |
| Dihydrofolate reductase | IC50 | = | 3.8 | nM | 8.42 | Inhibition of human dihydrofolate reductase | 2738891 |
| Dihydrofolate reductase | IC50 | = | 3.8 | nM | 8.42 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| Thymidylate synthase | IC50 | = | 190.0 | nM | 6.72 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2738891 | 10.1021/jm00127a026 | Sus scrofa | 2 |
| 110930 | 10.1021/jm00191a005 | Dihydrofolate reductase | 2 |
| 2738891 | 10.1021/jm00127a026 | Dihydrofolate reductase | 1 |
| 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