Compound Detail
CHEMBL4084282
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CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
Basic Information
| ChEMBL ID | CHEMBL4084282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPMRDQYWRDQDBQ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
3.12
ALogP
10
HBA
1
HBD
104.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Ki 1 meas. best 7.52
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradi... | 28414242 |
| Autotaxin | Ki | = | 30.0 | nM | 7.52 | Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed ... | 34662125 |
| Autotaxin | IC50 | = | 50.0 | nM | 7.3 | Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (Uni... | - |
| Autotaxin | IC50 | = | 50.0 | nM | 7.3 | In Vitro Assays: Compound IC50 values are determined in a hENPP2 (UniProtKB/Swis... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Autotaxin | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Cytochrome P450 3A4 | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34662125 | 10.1021/acs.jmedchem.1c00913 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine