Compound Detail
CHEMBL3764404
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CN(C)Cc1cc(/C=C2\CCC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)cc(CN(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL3764404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKSPONQGDVBMBL-DWGHPKEWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
534.8
MW (Da)
4.56
ALogP
7
HBA
2
HBD
70.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.21 | 4.21 | 62100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 62100.0 | nM | 4.21 | Antiproliferative activity against human CEM cells assessed as cell survival aft... | 26727215 |
| NON-PROTEIN TARGET | IC50 | = | 61000.0 | nM | 4.21 | Antiproliferative activity against human Molt4/C8 cells assessed as cell surviva... | 26727215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26727215 | 10.1021/acs.jmedchem.5b01706 | NON-PROTEIN TARGET | 5 |
| 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 | L1210 | 1 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine