Compound Detail
CHEMBL2096699
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CC1(C)OC[C@H](COc2nc(N3CCCCC3)c3nc(OC[C@H]4COC(C)(C)O4)nc(N4CCCCC4)c3n2)O1
Basic Information
| ChEMBL ID | CHEMBL2096699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPZZYNOVUARTFV-PMACEKPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.46
ALogP
12
HBA
0
HBD
113.4
PSA (Ų)
0.47
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of [3H]thymidine uptake in L1210 cells | 15369395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369395 | 10.1021/jm040772w | L1210 | 5 |
Data from ChEMBL 36 via Core Engine