Compound Detail
CHEMBL3645231
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3645231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBSAGEADSOENTM-BHVANESWSA-N |
3
Targets
4
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
5.17
ALogP
7
HBA
2
HBD
116.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL2207 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.1 | 7.08 | 79.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1187.61 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2860.38 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | - | - | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| F | - | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| MRT | - | - | Rattus norvegicus |
| MRT | - | - | Canis lupus familiaris |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 4.8 | nM | 8.32 | IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format. | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of ERK2 (unknown origin) | 29748051 |
| HT-29 | IC50 | = | 79.0 | nM | 7.1 | Induction of apoptosis in human HT-29 cells harboring BRAF/KRAS mutant by caspas... | 29748051 |
| HT-29 | IC50 | = | 88.0 | nM | 7.06 | Antiproliferative activity against human HT-29 cells harboring BRAF/KRAS mutant | 29748051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Rattus norvegicus | 5 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Canis familiaris | 5 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | HT-29 | 2 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Cytochrome P450 3A4 | 2 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | ADMET | 2 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine