Compound Detail
CHEMBL4792808
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Cc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2F)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
Basic Information
| ChEMBL ID | CHEMBL4792808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLSLVTFUBBVDIB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
2.90
ALogP
12
HBA
2
HBD
217.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.58 | 5.58 | 2610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BR... | 32305784 |
| HL-60 | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against human HL60 cells harboring NRAS K61L mutant a... | 32305784 |
| Unchecked | IC50 | = | 660.0 | nM | 6.18 | Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ... | 32305784 |
| HCT-116 | IC50 | = | 760.0 | nM | 6.12 | Antiproliferative activity against human HCT116 cells harboring KRAS G13D mutant... | 32305784 |
| A549 | IC50 | = | 2610.0 | nM | 5.58 | Antiproliferative activity against human A549 cells harboring KRAS G12S mutant a... | 32305784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32305784 | 10.1016/j.ejmech.2020.112271 | Unchecked | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | MDA-MB-231 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | HCT-116 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | A549 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | HL-60 | 1 |
| 32305784 | 10.1016/j.ejmech.2020.112271 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine