Compound Detail
CHEMBL4529234
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Basic Information
| ChEMBL ID | CHEMBL4529234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYGUFPVMOAZQNZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
1.73
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP/microtubule affinity-regulating kinase 4 CHEMBL5754 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6220.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.09 | 5.09 | 8140.0 | 1 |
| MDA-MB-435S CHEMBL4483284 | IC50 | 5.0 | 5.0 | 9940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 6.0 | 10'7/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP/microtubule affinity-regulating kinase 4 | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of human recombinant MARK4 expressed in Escherichia coli M15 cells af... | 30579124 |
| MCF7 | IC50 | = | 6220.0 | nM | 5.21 | Antiproliferative activity against human MCF7 cells assessed as cell viability a... | 30579124 |
| HepG2 | IC50 | = | 8140.0 | nM | 5.09 | Antiproliferative activity against human HepG2 cells assessed as cell viability ... | 30579124 |
| MDA-MB-435S | IC50 | = | 9940.0 | nM | 5.0 | Antiproliferative activity against human MDA-MB-435S cells assessed as cell viab... | 30579124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30579124 | 10.1016/j.ejmech.2018.12.026 | MCF7 | 9 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | HepG2 | 8 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | MDA-MB-435S | 7 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | MAP/microtubule affinity-regulating kinase 4 | 3 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Calcium/calmodulin-dependent protein kinase type II subunit beta | 2 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | PAS domain-containing serine/threonine-protein kinase | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Serine/threonine-protein kinase D1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Transcription factor HIVEP2 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Ribosomal protein S6 kinase beta-1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | 5'-AMP-activated protein kinase subunit beta-1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Calcium/calmodulin-dependent protein kinase type 1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Serine/threonine-protein kinase pim-1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Serine/threonine-protein kinase MARK1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Serine/threonine-protein kinase Chk2 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | Serine/threonine-protein kinase Chk1 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | MAP kinase-activated protein kinase 2 | 1 |
| 30579124 | 10.1016/j.ejmech.2018.12.026 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine