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Compound Detail

CHEMBL5172656

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CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172656
Phase Preclinical
Structure Type MOL
InChI Key XYXJLVVKIBEGES-HNNXBMFYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
4.62
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23F4N3O2
MW 413.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 8.48
Ki 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 8.82 8.82 1.5 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.48 8.4375 3.3 8
Cytochrome P450 3A4
CHEMBL340
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 1.5 nM 8.82 Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... 35261239
AP2-associated protein kinase 1 IC50 = 3.3 nM 8.48 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 3.3 nM 8.48 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 3.3 nM 8.48 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 3.3 nM 8.48 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 3.3 nM 8.48 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 3.3 nM 8.48 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 4.8 nM 8.32 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
AP2-associated protein kinase 1 IC50 = 5.0 nM 8.3 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
Cytochrome P450 3A4 IC50 = 470.0 nM 6.33 Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH... 35261239

Literature References

PubMed DOI Target Context # Activities
35261239 10.1021/acs.jmedchem.1c02132 AP2-associated protein kinase 1 3
35261239 10.1021/acs.jmedchem.1c02132 ADMET 3
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine