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Compound Detail

CHEMBL4534648

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

Basic Information

ChEMBL ID CHEMBL4534648
Phase Preclinical
Structure Type MOL
InChI Key HTMZSVARGJGKLE-SFHVURJKSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.33
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O2
MW 352.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 10 meas. best 9.52
Ki 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 10.4 10.4 0.0 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.52 9.4956 0.3 9
Cytochrome P450 3A4
CHEMBL340
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 0.04 nM 10.4 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 thrombin-recognition site-fused GST-tagged human AAK1 expressed in... 31136173
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 = 0.3 nM 9.52 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.3 nM 9.52 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.3 nM 9.52 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.3 nM 9.52 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.3 nM 9.52 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.3 nM 9.52 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.5 nM 9.3 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
Cytochrome P450 3A4 IC50 = 2600.0 nM 5.58 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 5
35261239 10.1021/acs.jmedchem.1c02132 AP2-associated protein kinase 1 3
31136173 10.1021/acs.jmedchem.9b00136 AP2-associated protein kinase 1 1
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine