Compound Detail
CHEMBL2153711
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CN(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2153711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HENVGZUATRRKJR-WMCAAGNKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
0.10
ALogP
9
HBA
5
HBD
205.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Methionine synthase CHEMBL2150844 | IC50 | 5.09 | 5.09 | 8110.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 4.19 | 4.19 | 65200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectro... | 23124219 |
| HeLa | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human HeLa cells after 48 hrs | 23124219 |
| BGC-823 | IC50 | = | 6900.0 | nM | 5.16 | Antiproliferative activity against human BGC823 cells after 48 hrs | 23124219 |
| Methionine synthase | IC50 | = | 8110.0 | nM | 5.09 | Inhibition of methionine synthase in human HL60 cells using L-homocysteine as su... | 23124219 |
| Bel-7402 | IC50 | = | 65200.0 | nM | 4.19 | Antiproliferative activity against human Bel7402 cells after 48 hrs | 23124219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23124219 | 10.1016/j.ejmech.2012.09.027 | SK-OV-3 | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Dihydrofolate reductase | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | BGC-823 | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Methionine synthase | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | HeLa | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | KB | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Bel-7402 | 1 |
Data from ChEMBL 36 via Core Engine