Compound Detail
CHEMBL224868
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Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL224868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTVBRZFMWHDIOO-NSHDSACASA-N |
8
Targets
10
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
479.9
MW (Da)
1.99
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
EC50 4 meas. best 6.16
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.05 | 8.05 | 8.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.16 | 6.04 | 690.0 | 2 |
| R1 CHEMBL614383 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| R2 CHEMBL614385 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 8.83 | nM | 8.05 | Inhibition of Cryptosporidium hominis thymidylate synthase | 23927969 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Cryptosporidium hominis thymidylate synthase | 23927969 |
| Thymidylate synthase | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human thymidylate synthase | 15615522 |
| CCRF-CEM | EC50 | = | 690.0 | nM | 6.16 | Growth inhibition of human CCRF-CEM cells | 15615522 |
| CCRF-CEM | EC50 | = | 1200.0 | nM | 5.92 | Growth inhibition of MTX-resistant human CCRF-CEM R30dm cells | 15615522 |
| R1 | EC50 | = | 1900.0 | nM | 5.72 | Growth inhibition of MTX-resistant human CCRF-CEM R1 cells overexpressing DHFR | 15615522 |
| Thymidylate synthase | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of Escherichia coli thymidylate synthase | 15615522 |
| Dihydrofolate reductase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human DHFR | 15615522 |
| R2 | EC50 | = | 12000.0 | nM | 4.92 | Growth inhibition of MTX-resistant human CCRF-CEM R2 cells | 15615522 |
| Dihydrofolate reductase | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of Escherichia coli DHFR | 15615522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615522 | 10.1021/jm040144e | CCRF-CEM | 4 |
| 15615522 | 10.1021/jm040144e | Folylpolyglutamate synthase, mitochondrial | 3 |
| 23927969 | 10.1016/j.bmcl.2013.07.037 | Unchecked | 3 |
| 15615522 | 10.1021/jm040144e | Thymidylate synthase | 2 |
| 15615522 | 10.1021/jm040144e | Dihydrofolate reductase | 2 |
| 15615522 | 10.1021/jm040144e | R1 | 1 |
| 15615522 | 10.1021/jm040144e | R2 | 1 |
| 15615522 | 10.1021/jm040144e | EKVX | 1 |
| 15615522 | 10.1021/jm040144e | HCC 2998 | 1 |
| 15615522 | 10.1021/jm040144e | SF-268 | 1 |
| 15615522 | 10.1021/jm040144e | NCI/ADR-RES | 1 |
| 15615522 | 10.1021/jm040144e | BT-549 | 1 |
| 23927969 | 10.1016/j.bmcl.2013.07.037 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine