Compound Detail
CHEMBL1253498
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
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21
Basic Information
| ChEMBL ID | CHEMBL1253498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVHRBQOZEMFKLD-QRKINALSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
647.6
MW (Da)
0.94
ALogP
9
HBA
7
HBD
239.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| L1210 CHEMBL386 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ERalpha expressed in human tumor cells | 20527892 |
| Thymidylate synthase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of thymine synthase | 20527892 |
| L1210 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against mouse L1210 cells | 20527892 |
| A-431 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human A431 cells | 20527892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20527892 | 10.1021/jm901869w | Thymidylate synthase | 1 |
| 20527892 | 10.1021/jm901869w | Estrogen receptor | 1 |
| 20527892 | 10.1021/jm901869w | L1210 | 1 |
| 20527892 | 10.1021/jm901869w | A-431 | 1 |
Data from ChEMBL 36 via Core Engine