Compound Detail
CHEMBL102341
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
COc1cc2c(cc1OCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
Basic Information
| ChEMBL ID | CHEMBL102341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJXSTSJBWPTDMU-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
753.8
MW (Da)
3.00
ALogP
12
HBA
6
HBD
232.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| GTPase HRas CHEMBL2167 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 200.0 | nM | 6.7 | In vitro effect on human leukemia K562 cell proliferation | 9873668 |
| Nucleic Acid | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human estrogen receptor(ER) polymerase-chain reaction product | 9873668 |
| GTPase HRas | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Ha-ras polymerase-chain reaction product | 9873668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873668 | 10.1016/s0960-894x(98)00544-7 | K562 | 1 |
| 9873668 | 10.1016/s0960-894x(98)00544-7 | Nucleic Acid | 1 |
| 9873668 | 10.1016/s0960-894x(98)00544-7 | GTPase HRas | 1 |
Data from ChEMBL 36 via Core Engine