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Compound Detail

CHEMBL4084103

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COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084103
Phase Preclinical
Structure Type MOL
InChI Key WFKGXEHYQJXRJE-QHCPKHFHSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
4.95
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O3
MW 397.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 10 meas. best 9.49
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 9.49 9.4256 0.3 9
Cytochrome P450 3A4
CHEMBL340
 IC50 4.79 4.79 16300.0 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 = 0.32 nM 9.49 Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluor... 28626516
AP2-associated protein kinase 1 IC50 = 0.32 nM 9.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.32 nM 9.49 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.32 nM 9.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.32 nM 9.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.32 nM 9.49 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.32 nM 9.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.4 nM 9.4 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 1.0 nM 9.0 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
Cytochrome P450 3A4 IC50 = 16300.0 nM 4.79 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
28626516 10.1021/acsmedchemlett.7b00208 AP2-associated protein kinase 1 1
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine