Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5189450

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)cc2F)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189450
Phase Preclinical
Structure Type MOL
InChI Key KCBBDWLXBHSCCC-AWEZNQCLSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.74
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23F2N3O2
MW 363.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.80

Activity Summary

IC50 9 meas. best 8.89
Ki 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 9.22 9.22 0.6 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.89 8.7325 1.3 8
Cytochrome P450 3A4
CHEMBL340
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 0.6 nM 9.22 Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... 35261239
AP2-associated protein kinase 1 IC50 = 1.3 nM 8.89 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 1.6 nM 8.8 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.6 nM 8.8 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 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.6 nM 8.8 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.6 nM 8.8 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 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 6.7 nM 8.17 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
Cytochrome P450 3A4 IC50 = 7000.0 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