Compound Detail
CHEMBL154935
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CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
Basic Information
| ChEMBL ID | CHEMBL154935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKBNTIZRQVNJHZ-KRWDZBQOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
2.20
ALogP
6
HBA
5
HBD
171.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 9000.0 | nM | 5.05 | Compound was evaluated as inhibitor of human thymidylate synthase | 12570380 |
| Thymidylate synthase | IC50 | = | 18000.0 | nM | 4.75 | Compound was evaluated as inhibitor of Escherichia coli thymidylate synthase | 12570380 |
| Dihydrofolate reductase | IC50 | = | 22000.0 | nM | 4.66 | Compound was evaluated as inhibitor of Escherichia coli Dihydrofolate reductase | 12570380 |
| Dihydrofolate reductase | IC50 | = | 22000.0 | nM | 4.66 | Compound was evaluated as inhibitor of human Dihydrofolate reductase | 12570380 |
| Dihydrofolate reductase | IC50 | = | 70000.0 | nM | 4.16 | Compound was evaluated as inhibitor of Lactobacillus casei Dihydrofolate reducta... | 12570380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570380 | 10.1021/jm0203534 | Thymidylate synthase | 4 |
| 12570380 | 10.1021/jm0203534 | Dihydrofolate reductase | 4 |
| 12570380 | 10.1021/jm0203534 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 12570380 | 10.1021/jm0203534 | MDA-N | 1 |
| 12570380 | 10.1021/jm0203534 | UACC-62 | 1 |
| 12570380 | 10.1021/jm0203534 | UACC-257 | 1 |
| 12570380 | 10.1021/jm0203534 | LOX IMVI | 1 |
| 12570380 | 10.1021/jm0203534 | SF-539 | 1 |
| 12570380 | 10.1021/jm0203534 | SW-620 | 1 |
| 12570380 | 10.1021/jm0203534 | HT-29 | 1 |
| 12570380 | 10.1021/jm0203534 | HCT-15 | 1 |
| 12570380 | 10.1021/jm0203534 | NCI-H460 | 1 |
| 12570380 | 10.1021/jm0203534 | NCI-H226 | 1 |
| 12570380 | 10.1021/jm0203534 | A549 | 1 |
| 12570380 | 10.1021/jm0203534 | K562 | 1 |
| 12570380 | 10.1021/jm0203534 | MOLT-4 | 1 |
| 12570380 | 10.1021/jm0203534 | HL-60 | 1 |
| 12570380 | 10.1021/jm0203534 | R30dm-CCRF-CEM | 1 |
| 12570380 | 10.1021/jm0203534 | R2-CCRF-CEM | 1 |
| 12570380 | 10.1021/jm0203534 | R1-CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine