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Compound Detail

CHEMBL5198578

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

Basic Information

ChEMBL ID CHEMBL5198578
Phase Preclinical
Structure Type MOL
InChI Key JJNHJOVVASIHIL-INIZCTEOSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.60
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24FN3O2
MW 345.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.96

Activity Summary

IC50 9 meas. best 8.96
Ki 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 9.28 9.28 0.5 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.96 8.65 1.1 8
Cytochrome P450 3A4
CHEMBL340
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 0.52 nM 9.28 Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... 35261239
AP2-associated protein kinase 1 IC50 = 1.1 nM 8.96 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 1.6 nM 8.8 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
AP2-associated protein kinase 1 IC50 = 2.6 nM 8.59 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 2.7 nM 8.57 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.7 nM 8.57 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 2.7 nM 8.57 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.7 nM 8.57 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 2.7 nM 8.57 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
Cytochrome P450 3A4 IC50 = 8900.0 nM 5.05 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 ADMET 14
35261239 10.1021/acs.jmedchem.1c02132 AP2-associated protein kinase 1 3
35261239 10.1021/acs.jmedchem.1c02132 Rattus norvegicus 2
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine