Compound Detail
CHEMBL5088088
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O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)CC4CC4)CC3)cc2)cn1)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5088088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSFOXUGASROPSO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.93
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.21
Kd 1 meas. best 6.21
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1054.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 80.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 776.94 | nM | Rattus norvegicus |
| F | 24.32 | % | Rattus norvegicus |
| T1/2 | 0.4633 | hr | Homo sapiens |
| T1/2 | 3.85 | hr | Rattus norvegicus |
| Tmax | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 0.61 | nM | 9.21 | Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... | 34081857 |
| K562 | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 34081857 |
| Ramos | IC50 | = | 1.4 | nM | 8.85 | Antiproliferative activity against human Ramos cells assessed as inhibition of c... | 34081857 |
| Tubulin | Kd | = | 610.0 | nM | 6.21 | Binding affinity to tubulin (unknown origin) assessed as dissociation constant b... | 34081857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34081857 | 10.1021/acs.jmedchem.0c01961 | SK-OV-3 | 12 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | ADMET | 11 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Unchecked | 3 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Tubulin | 2 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | K562 | 1 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Ramos | 1 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 34081857 | 10.1021/acs.jmedchem.0c01961 | Focal adhesion kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine