Compound Detail
CHEMBL560895
SNX-2112 Enter ChEMBL ID:
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CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
Basic Information
| ChEMBL ID | CHEMBL560895 |
| Name | SNX-2112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFVRYNYOPQZKDG-MQMHXKEQSA-N |
22
Targets
47
Activities
4
Assay Types
14
PK Parameters
20
Publications
2
Known Names
Molecular Properties
464.5
MW (Da)
3.86
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Achiral |
Activity Summary
IC50 32 meas. best 9.0
Ki 7 meas. best 8.96
EC50 4 meas. best 7.72
Kd 4 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | Kd | 9.14 | 9.14 | 0.7 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 9.0 | 7.512 | 1.0 | 5 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 8.96 | 8.5767 | 1.1 | 3 |
| LNCaP CHEMBL612518 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 8.52 | 8.17 | 3.0 | 4 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 8.4 | 7.9525 | 4.0 | 4 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| SK-MEL-5 CHEMBL614922 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| K562 CHEMBL385 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.38 | 6.295 | 420.0 | 2 |
| Endoplasmin CHEMBL1075323 | Ki | 6.36 | 6.34 | 440.0 | 2 |
| Endoplasmin CHEMBL1075323 | Kd | 6.32 | 6.32 | 484.0 | 1 |
| Endoplasmin CHEMBL1075323 | IC50 | 6.32 | 6.32 | 484.0 | 1 |
| Endoplasmin CHEMBL4748 | IC50 | 6.32 | 6.28 | 484.0 | 2 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | IC50 | 6.14 | 6.12 | 726.0 | 2 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Ki | 6.1 | 6.1 | 791.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 5.73 | 5.73 | 1850.0 | 1 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 5.71 | 5.71 | 1941.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 5.65 | 5.65 | 2260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8517.0 | ng.hr.mL-1 | Mus musculus |
| CL | 54.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 301.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3711.6 | nM | Mus musculus |
| F | 40.0 | % | Mus musculus |
| Fu | 0.068 | - | Homo sapiens |
| Fu | 0.096 | - | Rattus norvegicus |
| Fu | 0.06 | - | Mus musculus |
| Ka | 30.0 | nM | Homo sapiens |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 10.0 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine