Compound Detail
CHEMBL403961
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OC[C@H]1O[C@@H](n2cnc3c(/C=C/N4CCOCC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL403961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUQPYWMXUPOVBX-FHOWPSGPSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
-1.26
ALogP
10
HBA
3
HBD
126.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.51
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.51 | 5.93 | 310.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 6.39 | 6.005 | 410.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 310.0 | nM | 6.51 | Cytostatic activity against human HL60 cells ATCC CCL 240 assessed as cell viabi... | 17997319 |
| CCRF-CEM | IC50 | = | 410.0 | nM | 6.39 | Cytostatic activity against human CCRF-CEM cells ATCC CCL 119 assessed as cell v... | 17997319 |
| L1210 | IC50 | = | 2300.0 | nM | 5.64 | Cytostatic activity against mouse L1210 cells ATCC CCL219 assessed as growth red... | 17997319 |
| CCRF-CEM | IC50 | = | 2400.0 | nM | 5.62 | Cytostatic activity against human CCRF-CEM cells ATCC CCL 119 assessed as growth... | 17997319 |
| HL-60 | IC50 | = | 4500.0 | nM | 5.35 | Cytostatic activity against human HL60 cells ATCC CCL 240 assessed as growth red... | 17997319 |
| Hepatitis C virus | EC50 | = | 5000.0 | nM | 5.3 | Antiviral activity against HCV 1b Con1 replicon in Huh7 cells | 17997319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17997319 | 10.1016/j.bmc.2007.10.063 | HL-60 | 2 |
| 17997319 | 10.1016/j.bmc.2007.10.063 | CCRF-CEM | 2 |
| 17997319 | 10.1016/j.bmc.2007.10.063 | Hepatitis C virus | 1 |
| 17997319 | 10.1016/j.bmc.2007.10.063 | L1210 | 1 |
| 17997319 | 10.1016/j.bmc.2007.10.063 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine