Compound Detail
CHEMBL5434894
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CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5434894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATMDGTNULGWLGV-LPHOPBHVSA-N |
2
Targets
5
Activities
3
Assay Types
16
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
4.30
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.35
Ki 2 meas. best 7.23
IC50 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| YEATS domain-containing protein 4 CHEMBL4296266 | Kd | 7.35 | 6.94 | 45.0 | 2 |
| YEATS domain-containing protein 4 CHEMBL4296266 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| YEATS domain-containing protein 4 CHEMBL4296266 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.45 | 4.45 | 35400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19.17 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 35.83 | ng.hr.mL-1 | Mus musculus |
| AUC | 675.0 | ng.hr.mL-1 | Mus musculus |
| CL | 19.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1085.7 | nM | Rattus norvegicus |
| Cmax | 2229.36 | nM | Mus musculus |
| Cmax | 31210.99 | nM | Mus musculus |
| F | 46.0 | % | Rattus norvegicus |
| F | 68.0 | % | Mus musculus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 4.9 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Mus musculus |
| Tmax | 0.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| YEATS domain-containing protein 4 | Kd | = | 45.0 | nM | 7.35 | Binding affinity to YEATS4 (unknown origin) assessed as dissociation constant by... | 36562986 |
| YEATS domain-containing protein 4 | Ki | = | 59.0 | nM | 7.23 | Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia... | 36562986 |
| YEATS domain-containing protein 4 | Kd | = | 297.0 | nM | 6.53 | Binding affinity to C-terminal biotin-tagged YEATS4 (unknown origin) by SPR anal... | 36562986 |
| YEATS domain-containing protein 4 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of N-terminal nanoLuc-tagged YEATS4 in HEK293T cells co-transfected w... | 36562986 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 35400.0 | nM | 4.45 | Inhibition of hERG assessed as inhibition constant by patch-clamp assay | 36562986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36562986 | 10.1021/acs.jmedchem.2c01421 | ADMET | 20 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | YEATS domain-containing protein 4 | 4 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | Unchecked | 4 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | No relevant target | 1 |
| 36562986 | 10.1021/acs.jmedchem.2c01421 | Bone marrow cell | 1 |
Data from ChEMBL 36 via Core Engine