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Compound Detail

CHEMBL5086617

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CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086617
Phase Preclinical
Structure Type MOL
InChI Key WYFYLJMUQWYKNM-SFHVURJKSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
5.05
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F4N2O
MW 370.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

IC50 8 meas. best 8.66
Ki 1 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.29 9.29 0.5 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.66 8.3125 2.2 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.51 nM 9.29 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 2.2 nM 8.66 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
AP2-associated protein kinase 1 IC50 = 2.8 nM 8.55 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.8 nM 8.55 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 2.8 nM 8.55 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.8 nM 8.55 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.8 nM 8.55 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 2.8 nM 8.55 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 290.0 nM 6.54 Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formati... 35257579

Literature References

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

Data from ChEMBL 36 via Core Engine