Compound Detail
CHEMBL384023
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O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL384023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOMWRPAWHLYIEI-FQEVSTJZSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
602.5
MW (Da)
4.25
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.6
IC50 2 meas. best 8.62
Ki 1 meas. best 8.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | Ki | = | 1.2 | nM | 8.92 | Binding affinity to human caspase 3 | 17154501 |
| Caspase-3 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of caspase 3 | 17154501 |
| Caspase-7 | IC50 | = | 18.6 | nM | 7.73 | Inhibition of caspase 7 | 17154501 |
| Caspase-3 | EC50 | = | 25.3 | nM | 7.6 | Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... | 19049429 |
| Caspase-7 | EC50 | = | 25.3 | nM | 7.6 | Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... | 19049429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154501 | 10.1021/jm051217c | Caspase-3 | 2 |
| 19049429 | 10.1021/jm801107u | Caspase-3 | 2 |
| 17154501 | 10.1021/jm051217c | Caspase-1 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-6 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-7 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-8 | 1 |
| 19049429 | 10.1021/jm801107u | Caspase-7 | 1 |
| 19049429 | 10.1021/jm801107u | Caspase-1 | 1 |
| 19049429 | 10.1021/jm801107u | Caspase-6 | 1 |
| 19049429 | 10.1021/jm801107u | Caspase-8 | 1 |
Data from ChEMBL 36 via Core Engine