Compound Detail
CHEMBL5081690
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O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)[C@H]4C[C@@H]4F)CC3)cc2)cn1)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5081690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOMJJNQNSSKWHQ-NSOVKSMOSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.49
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.9
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 12.6 | nM | 7.9 | Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... | 34081857 |
| Ramos | IC50 | = | 25.7 | nM | 7.59 | Antiproliferative activity against human Ramos cells assessed as inhibition of c... | 34081857 |
| K562 | IC50 | = | 29.4 | nM | 7.53 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 34081857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34081857 | 10.1021/acs.jmedchem.0c01961 | ADMET | 2 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | K562 | 1 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | SK-OV-3 | 1 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Ramos | 1 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine