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Compound Detail

CHEMBL5178261

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COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178261
Phase Preclinical
Structure Type MOL
InChI Key QKEUFTAZOLHEAI-FQEVSTJZSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
5.09
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F3N3O3
MW 425.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 9 meas. best 9.52
Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 10.3 10.3 0.1 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.52 9.395 0.3 8
Cytochrome P450 3A4
CHEMBL340
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 0.05 nM 10.3 Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... 35261239
AP2-associated protein kinase 1 IC50 = 0.3 nM 9.52 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 0.34 nM 9.47 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.34 nM 9.47 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.34 nM 9.47 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.34 nM 9.47 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.34 nM 9.47 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.34 nM 9.47 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.5 nM 8.82 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
Cytochrome P450 3A4 IC50 = 6900.0 nM 5.16 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