Compound Detail
CHEMBL5978303
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COC(=O)CCC#Cc1cc(C(F)(F)F)cc(C2(C(C)C)C(C#N)=C(N)Oc3[nH]nc(C)c32)c1
Basic Information
| ChEMBL ID | CHEMBL5978303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFRRRBLZZZIORF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
4.07
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, cytosolic CHEMBL1772927 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.12 | 8.12 | 7.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.5 | nM | 8.12 | Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... | - |
| Unchecked | IC50 | = | 7.5 | nM | 8.12 | Inhibition of Human SHMT: Inhibition of human SHMT by compounds in this disclosu... | - |
| Serine hydroxymethyltransferase, cytosolic | IC50 | = | 7.5 | nM | 8.12 | Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... | - |
Data from ChEMBL 36 via Core Engine