Compound Detail
CHEMBL5279482
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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3C(=O)NC(=O)N23)OCCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5279482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGTSDFOUWCBTAP-IFXJQAMLSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
2.05
ALogP
7
HBA
1
HBD
95.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.19 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.3568 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 16.9 | nM | 7.77 | Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT... | 36471625 |
| HT-29 | IC50 | = | 21.4 | nM | 7.67 | Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... | 36471625 |
| HCT-116 | IC50 | = | 27.2 | nM | 7.57 | Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... | 36471625 |
| K562 | IC50 | = | 31.9 | nM | 7.5 | Antiproliferative activity against human K562 cells measured after 72 hrs by MTT... | 36471625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36471625 | 10.1021/acs.jmedchem.2c01595 | ADMET | 2 |
| 36471625 | 10.1021/acs.jmedchem.2c01595 | K562 | 1 |
| 36471625 | 10.1021/acs.jmedchem.2c01595 | MCF7 | 1 |
| 36471625 | 10.1021/acs.jmedchem.2c01595 | HT-29 | 1 |
| 36471625 | 10.1021/acs.jmedchem.2c01595 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine