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Compound Detail

CHEMBL5089204

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COc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089204
Phase Preclinical
Structure Type MOL
InChI Key YKGQUBOYHDWACY-KRWDZBQOSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.38
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.84
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 C19H23N3O2
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.87

Activity Summary

IC50 8 meas. best 8.18
Ki 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.68 8.68 2.1 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.18 8.1543 6.6 7
Cytochrome P450 3A4
CHEMBL340
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.1 nM 8.68 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 6.6 nM 8.18 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 6.6 nM 8.18 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 6.6 nM 8.18 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 6.6 nM 8.18 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 6.6 nM 8.18 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 6.6 nM 8.18 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 10.0 nM 8.0 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
Cytochrome P450 3A4 IC50 = 540.0 nM 6.27 Inhibition of CYP3A4 (unknown origin) using BFC as substrate 35257579

Literature References

PubMed DOI Target Context # Activities
35257579 10.1021/acs.jmedchem.1c02131 AP2-associated protein kinase 1 2
35257579 10.1021/acs.jmedchem.1c02131 Unchecked 1
35257579 10.1021/acs.jmedchem.1c02131 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine