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Compound Detail

CHEMBL5180606

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Cc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180606
Phase Preclinical
Structure Type MOL
InChI Key CIHFEDCEWSFTAE-IBGZPJMESA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.90
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O
MW 313.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 7.72
Ki 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 8.33 8.33 4.7 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 7.72 7.67 19.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 4.7 nM 8.33 Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... 35261239
AP2-associated protein kinase 1 IC50 = 19.0 nM 7.72 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 22.0 nM 7.66 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 22.0 nM 7.66 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 22.0 nM 7.66 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 22.0 nM 7.66 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 22.0 nM 7.66 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -

Literature References

PubMed DOI Target Context # Activities
35261239 10.1021/acs.jmedchem.1c02132 ADMET 3
35261239 10.1021/acs.jmedchem.1c02132 AP2-associated protein kinase 1 2

Data from ChEMBL 36 via Core Engine