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Compound Detail

CHEMBL5079451

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

Basic Information

ChEMBL ID CHEMBL5079451
Phase Preclinical
Structure Type MOL
InChI Key TZAOHCCGAGVZHV-INIZCTEOSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.39
ALogP
4
HBA
1
HBD
71.9
PSA (Ų)
0.83
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 C19H20F3N3O
MW 363.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 7.62
Ki 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.41 8.41 3.9 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 7.62 7.5729 24.0 7
Cytochrome P450 3A4
CHEMBL340
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.9 nM 8.41 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 24.0 nM 7.62 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 24.0 nM 7.62 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 24.0 nM 7.62 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 24.0 nM 7.62 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 24.0 nM 7.62 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 24.0 nM 7.62 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 51.0 nM 7.29 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
Cytochrome P450 3A4 IC50 = 1300.0 nM 5.89 Inhibition of CYP3A4 (unknown origin) using BFC as substrate 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