Compound Detail
CHEMBL3764362
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Cl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCOCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL3764362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGCNLHQFZRVAFI-IRGXHNTLSA-N |
| Parent Compound | CHEMBL3765960 |
| Active Moiety | CHEMBL3765960 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
2.40
ALogP
8
HBA
3
HBD
94.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.11 | 5.11 | 7780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human Molt4/C8 cells assessed as cell surviva... | 26727215 |
| CCRF-CEM | IC50 | = | 1670.0 | nM | 5.78 | Antiproliferative activity against human CEM cells assessed as cell survival aft... | 26727215 |
| L1210 | IC50 | = | 7780.0 | nM | 5.11 | Antiproliferative activity against mouse L1210 cells assessed as cell survival a... | 26727215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26727215 | 10.1021/acs.jmedchem.5b01706 | NON-PROTEIN TARGET | 6 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | ADMET | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HSC-2 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HSC-3 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HSC-4 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HL-60 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | CCRF-CEM | 2 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine