Compound Detail
CHEMBL3586165
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CCOP(=O)(OCC)[C@@H]1C[C@@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN2CCCC2)C3=O)ON1C
Basic Information
| ChEMBL ID | CHEMBL3586165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKSAGABLDNGEAP-XZOQPEGZSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
3.70
ALogP
9
HBA
1
HBD
117.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.05
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Cytomegalovirus CHEMBL613134 | EC50 | 5.05 | 5.005 | 8900.0 | 2 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.35 | 4.35 | 45000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... | 26001344 |
| L1210 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against mouse L1210 cells assessed as inhibition of cell proliferat... | 26001344 |
| CCRF-CEM | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human CEM cells assessed as inhibition of cell proliferatio... | 26001344 |
| Cytomegalovirus | EC50 | = | 8900.0 | nM | 5.05 | Antiviral activity against Cytomegalovirus AD-169 infected in HEL cells assessed... | 26001344 |
| Cytomegalovirus | EC50 | = | 10900.0 | nM | 4.96 | Antiviral activity against Cytomegalovirus Davis infected in HEL cells assessed ... | 26001344 |
| Human alphaherpesvirus 1 | EC50 | = | 45000.0 | nM | 4.35 | Antiviral activity against thymidine kinase-deficient acyclovir-resistant Herpes... | 26001344 |
| Human alphaherpesvirus 1 | EC50 | = | 45000.0 | nM | 4.35 | Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... | 26001344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26001344 | 10.1016/j.bmc.2015.04.079 | Cytomegalovirus | 2 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | Human alphaherpesvirus 1 | 2 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | Human alphaherpesvirus 3 | 2 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | CCRF-CEM | 2 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | ADMET | 1 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | L1210 | 1 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | HEL | 1 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | Vaccinia virus | 1 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | Human alphaherpesvirus 2 | 1 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | HeLa | 1 |
| 26001344 | 10.1016/j.bmc.2015.04.079 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine