Compound Detail
CHEMBL5591377
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N#Cc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)ccc1-n1cc(O)c(=O)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL5591377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISXQKXSPTAKUQE-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
1.83
ALogP
7
HBA
3
HBD
135.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.57
Kd 1 meas. best 5.96
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... | 39015284 |
| Unchecked | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... | 39015284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Unchecked | 3 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | ADMET | 3 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | No relevant target | 2 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Prostaglandin G/H synthase 2 | 1 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Insulin receptor | 1 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | GABA-A receptor; anion channel | 1 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Glutamate [NMDA] receptor | 1 |
| 39015284 | 10.1021/acsmedchemlett.3c00453 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine