Compound Detail
CHEMBL4741092
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COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3oc2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL4741092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBYQKHNEILUMPN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
704.7
MW (Da)
2.64
ALogP
12
HBA
2
HBD
203.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human HL60 cells harboring NRAS K61L mutant a... | 32305784 |
| MDA-MB-231 | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BR... | 32305784 |
| Unchecked | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ... | 32305784 |
| HCT-116 | IC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human HCT116 cells harboring KRAS G13D mutant... | 32305784 |
| A549 | IC50 | = | 2270.0 | nM | 5.64 | 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