Compound Detail
CHEMBL5411328
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Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5411328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWENYKOMRVJKNM-INZZEXGYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
3.69
ALogP
7
HBA
5
HBD
125.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 6.6 | 6.6 | 250.0 | 2 |
| Kasumi 1 CHEMBL613988 | IC50 | 6.02 | 6.02 | 950.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human Caov-3 cell line assessed as inhibition... | 36692498 |
| Caov-3 cell line | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human Caov-3 cells incubated for 120 hrs by C... | - |
| Kasumi 1 | IC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against human Kasumi 1 cells assessed as inhibition o... | 36692498 |
| Kasumi 1 | IC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against human Kasumi 1 cells incubated for 120 hrs by... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36692498 | 10.1021/acs.jmedchem.2c01601 | METTL3/METTL14 | 1 |
| 36692498 | 10.1021/acs.jmedchem.2c01601 | Caov-3 cell line | 1 |
| 36692498 | 10.1021/acs.jmedchem.2c01601 | Kasumi 1 | 1 |
Data from ChEMBL 36 via Core Engine