Compound Detail
CHEMBL493978
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Cc1ccc(Nc2c3ccccc3nc3c(C)cccc23)cc1NC(=O)Nc1ccc(N(CCCl)CCCl)cc1
Basic Information
| ChEMBL ID | CHEMBL493978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJRDRDUTKOMIOH-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
8.68
ALogP
4
HBA
3
HBD
69.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 7.11 | 7.0133 | 77.8 | 3 |
| MX1 CHEMBL613704 | IC50 | 6.62 | 6.62 | 239.7 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.36 | 6.36 | 437.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1320.0 | hr | - |
| T1/2 | 54.18 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 77.8 | nM | 7.11 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay | 18450456 |
| CCRF-CEM | IC50 | = | 91.8 | nM | 7.04 | Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... | 18450456 |
| CCRF-CEM | IC50 | = | 127.9 | nM | 6.89 | Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... | 18450456 |
| MX1 | IC50 | = | 239.7 | nM | 6.62 | Cytotoxicity against human MX1 cells after 72 hrs by SRB assay | 18450456 |
| HCT-116 | IC50 | = | 437.4 | nM | 6.36 | Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay | 18450456 |
| NON-PROTEIN TARGET | IC50 | = | 510.0 | nM | 6.29 | Cytotoxicity against human H1299 cells | 18450456 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18450456 | 10.1016/j.bmc.2008.04.024 | CCRF-CEM | 5 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | MX1 | 2 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | Mus musculus | 2 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | No relevant target | 1 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | U-87 MG | 1 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | NCI-H1299 | 1 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | NON-PROTEIN TARGET | 1 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | Plasma | 1 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine