Compound Detail
CHEMBL3608458
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O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3608458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRNXJJBPGRMYLF-LBVMUVSTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
2.80
ALogP
7
HBA
3
HBD
103.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 9.72 | 8.44 | 0.2 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 0.19 | nM | 9.72 | Inhibition of ERK2 (unknown origin) | 26259804 |
| Mitogen-activated protein kinase 1 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of ERK2 in human A375 cells assessed as phosphorylated FRA level | 26259804 |
| Cytochrome P450 3A4 | IC50 | = | 38800.0 | nM | 4.41 | Inhibition of CYP3A4 (unknown origin) using testosterone as substrate | 26259804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26259804 | 10.1016/j.bmcl.2015.07.091 | ADMET | 5 |
| 26259804 | 10.1016/j.bmcl.2015.07.091 | Mitogen-activated protein kinase 1 | 2 |
| 26259804 | 10.1016/j.bmcl.2015.07.091 | Cytochrome P450 3A4 | 2 |
| 26259804 | 10.1016/j.bmcl.2015.07.091 | Cytochrome P450 2C9 | 1 |
| 26259804 | 10.1016/j.bmcl.2015.07.091 | Cytochrome P450 2D6 | 1 |
| 26259804 | 10.1016/j.bmcl.2015.07.091 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine