Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5074777

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
CC(C)C[C@](C)(N)COc1ccc(-c2ccncc2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5074777
Phase Preclinical
Structure Type MOL
InChI Key UJFBQMHGCCSHRP-SFHVURJKSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.91
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23F3N2O
MW 352.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

IC50 12 meas. best 9.22
Ki 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.77 9.77 0.2 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.22 8.966 0.6 10
Cytochrome P450 3A4
CHEMBL340
 IC50 6.2 6.2 630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.17 nM 9.77 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 0.6 nM 9.22 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
AP2-associated protein kinase 1 IC50 = 0.6 nM 9.22 Inhibition of AAK1 (unknown origin) 36640459
AP2-associated protein kinase 1 IC50 = 0.64 nM 9.19 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.64 nM 9.19 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.64 nM 9.19 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.64 nM 9.19 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.64 nM 9.19 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.64 nM 9.19 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.9 nM 8.54 Inhibition of AAK1 expressed in human HEK293K cells 36640459
AP2-associated protein kinase 1 IC50 = 29.0 nM 7.54 Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formati... 35257579
Cytochrome P450 3A4 IC50 = 630.0 nM 6.2 Inhibition of CYP3A4 (unknown origin) using BFC as substrate 35257579
Cytochrome P450 3A4 IC50 = 630.0 nM 6.2 Inhibition of CYP3A4 (unknown origin) 36640459

Literature References

PubMed DOI Target Context # Activities
35257579 10.1021/acs.jmedchem.1c02131 AP2-associated protein kinase 1 2
36640459 10.1016/j.ejmech.2023.115102 AP2-associated protein kinase 1 2
35257579 10.1021/acs.jmedchem.1c02131 Unchecked 1
35257579 10.1021/acs.jmedchem.1c02131 Cytochrome P450 3A4 1
36640459 10.1016/j.ejmech.2023.115102 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine