Compound Detail
CHEMBL5077332
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CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
Basic Information
| ChEMBL ID | CHEMBL5077332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYWOVBUGFWWSJR-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.39
ALogP
7
HBA
2
HBD
76.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.16
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N6-adenosine-methyltransferase catalytic subunit CHEMBL4739695 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.16 | 5.88 | 700.0 | 2 |
| N6-adenosine-methyltransferase catalytic subunit CHEMBL4739695 | EC50 | 6.07 | 5.885 | 850.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N6-adenosine-methyltransferase catalytic subunit | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infec... | 34431664 |
| Unchecked | EC50 | = | 700.0 | nM | 6.16 | Reduction in m6A/A ratio in poly-adenylated RNA fraction of human MOLM-13 cells ... | 34431664 |
| N6-adenosine-methyltransferase catalytic subunit | EC50 | = | 850.0 | nM | 6.07 | Thermal stabilization of endogenously expressing full length METTL3 in human MOL... | 34431664 |
| N6-adenosine-methyltransferase catalytic subunit | EC50 | = | 2000.0 | nM | 5.7 | Thermal stabilization of recombinant METTL3 (354 to 580 residues) (unknown origi... | 34431664 |
| Unchecked | EC50 | = | 2500.0 | nM | 5.6 | Reduction in m6A/A ratio in poly-adenylated RNA fraction of human PC-3 cells mea... | 34431664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34431664 | 10.1021/acs.jmedchem.1c00773 | Unchecked | 11 |
| 34431664 | 10.1021/acs.jmedchem.1c00773 | N6-adenosine-methyltransferase catalytic subunit | 3 |
| 34431664 | 10.1021/acs.jmedchem.1c00773 | ADMET | 3 |
| 34431664 | 10.1021/acs.jmedchem.1c00773 | No relevant target | 1 |
| 34431664 | 10.1021/acs.jmedchem.1c00773 | METTL3/METTL14 | 1 |
| 34431664 | 10.1021/acs.jmedchem.1c00773 | MOLM-13 | 1 |
| 34431664 | 10.1021/acs.jmedchem.1c00773 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine