Compound Detail
CHEMBL4063869
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CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
Basic Information
| ChEMBL ID | CHEMBL4063869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUTIUGOTQMGTLQ-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.31
ALogP
8
HBA
1
HBD
77.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.3 | 6.68 | 50.0 | 6 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 50.0 | nM | 7.3 | Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemic... | - |
| Autotaxin | IC50 | = | 246.0 | nM | 6.61 | Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... | 28731719 |
| Autotaxin | IC50 | = | 246.0 | nM | 6.61 | Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradi... | 28414242 |
| Autotaxin | IC50 | = | 300.0 | nM | 6.52 | Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (Uni... | - |
| Autotaxin | IC50 | = | 300.0 | nM | 6.52 | In Vitro Assays: Compound IC50 values are determined in a hENPP2 (UniProtKB/Swis... | - |
| Autotaxin | IC50 | = | 300.0 | nM | 6.52 | In Vitro Assay: TABLE V: 5 μL of a dilution series of compound, starting from 20... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of human ERG by manual patch clamp assay | 28414242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731719 | 10.1021/acs.jmedchem.7b00647 | Autotaxin | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Autotaxin | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine