Compound Detail
CHEMBL2153704
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Nc1nc(N)c2c(n1)CCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
Basic Information
| ChEMBL ID | CHEMBL2153704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXNSTZLOKVLZTG-WUJWULDRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
0.29
ALogP
9
HBA
5
HBD
188.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.43 | 4.43 | 37410.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 4.19 | 4.19 | 64700.0 | 1 |
| Methionine synthase CHEMBL2150844 | IC50 | 4.18 | 4.18 | 66380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human HeLa cells after 48 hrs | 23124219 |
| BGC-823 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human BGC823 cells after 48 hrs | 23124219 |
| Dihydrofolate reductase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectro... | 23124219 |
| SK-OV-3 | IC50 | = | 37410.0 | nM | 4.43 | Antiproliferative activity against human SKOV3 cells after 48 hrs | 23124219 |
| Bel-7402 | IC50 | = | 64700.0 | nM | 4.19 | Antiproliferative activity against human Bel7402 cells after 48 hrs | 23124219 |
| Methionine synthase | IC50 | = | 66380.0 | nM | 4.18 | Inhibition of methionine synthase in human HL60 cells using L-homocysteine as su... | 23124219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23124219 | 10.1016/j.ejmech.2012.09.027 | KB | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Dihydrofolate reductase | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | HeLa | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | SK-OV-3 | 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 | Bel-7402 | 1 |
Data from ChEMBL 36 via Core Engine