Compound Detail
CHEMBL4752051
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Basic Information
| ChEMBL ID | CHEMBL4752051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFKOUTGKKFPEOH-QGZVFWFLSA-N |
4
Targets
6
Activities
3
Assay Types
21
PK Parameters
20
Publications
0
Known Names
Molecular Properties
455.0
MW (Da)
3.08
ALogP
9
HBA
3
HBD
132.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
EC50 1 meas. best 7.71
Kd 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | Kd | 9.28 | 9.28 | 0.5 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.71 | 7.71 | 19.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1890.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5090.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5030.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 4.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.9 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1285.74 | nM | Rattus norvegicus |
| Cmax | 99.34 | nM | Canis lupus familiaris |
| Cmax | 1696.74 | nM | Macaca fascicularis |
| F | 52.2 | % | Rattus norvegicus |
| F | 86.8 | % | Canis lupus familiaris |
| F | 56.7 | % | Macaca fascicularis |
| T1/2 | 6.3 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 25.2 | hr | Canis lupus familiaris |
| T1/2 | 27.0 | hr | Canis lupus familiaris |
| T1/2 | 6.6 | hr | Macaca fascicularis |
| T1/2 | 7.4 | hr | Macaca fascicularis |
| Tmax | 1.2 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.25 | nM | 9.6 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | Kd | = | 0.53 | nM | 9.28 | Binding affinity to SHP2 (unknown origin) by SPR analysis | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unkno... | 39110625 |
| KYSE-520 cell line | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human KYSE520 cells incubated for 6 days by C... | 39110625 |
| Unchecked | EC50 | = | 19.6 | nM | 7.71 | Invivo inhibition of ERK phosphorylation in po dosed NOD/SCID mouse tumor xenogr... | 39110625 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of human ERG by manual patch clamp method | 39110625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39110625 | 10.1021/acs.jmedchem.4c00360 | ADMET | 36 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | KYSE-520 cell line | 6 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Unchecked | 6 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | MV4-11 | 4 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Tyrosine-protein phosphatase non-receptor type 11 | 3 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Solute carrier family 22 member 6 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | POU domain, class 2, transcription factor 2 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Solute carrier organic anion transporter family member 1B3 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | ATP-dependent translocase ABCB1 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Cytochrome P450 3A4 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Organic anion transporter 3 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Solute carrier organic anion transporter family member 1B1 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Cytochrome P450 2C9 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Cytochrome P450 2C19 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Cytochrome P450 2C8 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Cytochrome P450 2B6 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | No relevant target | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine