Compound Detail
CHEMBL2426247
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Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2426247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHBMZRBPMTLGE-LBPRGKRZSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
0.47
ALogP
6
HBA
6
HBD
191.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.31
EC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2366489 | IC50 | 7.31 | 6.865 | 49.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Cryptosporidium hominis CHEMBL613353 | EC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Thymidylate synthase CHEMBL1952 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 49.0 | nM | 7.31 | Inhibition of DHFR activity of Cryptosporidium hominis bifunctional dihydrofolat... | 25127103 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Inhibition of Cryptosporidium hominis thymidylate synthase | 23927969 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of thymidylate synthase activity of Cryptosporidium hominis bifunctio... | 25127103 |
| Dihydrofolate reductase | IC50 | = | 640.0 | nM | 6.19 | Inhibition of human DHFR | 25127103 |
| Cryptosporidium hominis | EC50 | = | 1000.0 | nM | 6.0 | Antiparasitic activity against Cryptosporidium hominis Iowa intracellular forms ... | 25127103 |
| Cryptosporidium hominis | EC50 | = | 1000.0 | nM | 6.0 | Antiparasitic activity against compound pre-treated Cryptosporidium hominis Iowa... | 25127103 |
| Thymidylate synthase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human thymidylate synthase | 25127103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24256410 | 10.1021/jm401328u | NON-PROTEIN TARGET | 4 |
| 25127103 | 10.1016/j.bmcl.2014.07.049 | ADMET | 3 |
| 24256410 | 10.1021/jm401328u | KB | 2 |
| 24256410 | 10.1021/jm401328u | R2 | 2 |
| 25127103 | 10.1016/j.bmcl.2014.07.049 | Cryptosporidium hominis | 2 |
| 25127103 | 10.1016/j.bmcl.2014.07.049 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 23927969 | 10.1016/j.bmcl.2013.07.037 | Unchecked | 1 |
| 25127103 | 10.1016/j.bmcl.2014.07.049 | Dihydrofolate reductase | 1 |
| 25127103 | 10.1016/j.bmcl.2014.07.049 | Thymidylate synthase | 1 |
| 25127103 | 10.1016/j.bmcl.2014.07.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine