Compound Detail
CHEMBL2151066
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N(CC1CCc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2151066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYVOZPIQKLURTG-VYIIXAMBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
0.47
ALogP
9
HBA
6
HBD
213.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| KB CHEMBL398 | IC50 | 4.51 | 4.51 | 31050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human recombinant DHFR using dihydrofolate as substrate by spectro... | 23124219 |
| KB | IC50 | = | 31050.0 | nM | 4.51 | Antiproliferative activity against human KB cells after 48 hrs | 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 | HeLa | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | BGC-823 | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Dihydrofolate reductase | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Methionine synthase | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | SK-OV-3 | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Bel-7402 | 1 |
Data from ChEMBL 36 via Core Engine