Compound Detail
CHEMBL77093
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Basic Information
| ChEMBL ID | CHEMBL77093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQYCNGIRPDPNET-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
1.89
ALogP
9
HBA
2
HBD
124.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| MEL-AC cell line CHEMBL614732 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Calu-1 CHEMBL613505 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against CCRF-CEM lymphocytic leukemia cell line | 10476861 |
| MEL-AC cell line | IC50 | = | 43000.0 | nM | 4.37 | Cytotoxicity against MEL-AC melanoma cell line | 10476861 |
| K562 | IC50 | = | 43000.0 | nM | 4.37 | Cytotoxicity against K-562 myelocytic leukemia cell line | 10476861 |
| Calu-1 | IC50 | = | 74000.0 | nM | 4.13 | Cytotoxicity against HTB-54 lung carcinoma cell line | 10476861 |
| HT-29 | IC50 | = | 96000.0 | nM | 4.02 | Cytotoxicity against HT-29 colon carcinoma cell line | 10476861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10476861 | 10.1016/s0960-894x(99)00373-x | CCRF-CEM | 1 |
| 10476861 | 10.1016/s0960-894x(99)00373-x | HT-29 | 1 |
| 10476861 | 10.1016/s0960-894x(99)00373-x | Calu-1 | 1 |
| 10476861 | 10.1016/s0960-894x(99)00373-x | MEL-AC cell line | 1 |
| 10476861 | 10.1016/s0960-894x(99)00373-x | K562 | 1 |
Data from ChEMBL 36 via Core Engine