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Compound Detail

CHEMBL5093649

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CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093649
Phase Preclinical
Structure Type MOL
InChI Key YUEONCDQDNXPAO-QFIPXVFZSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
5.71
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.64
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F2N2O
MW 374.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

IC50 6 meas. best 9.15
Ki 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.85 9.85 0.1 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.15 8.9367 0.7 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.14 nM 9.85 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 0.7 nM 9.15 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
AP2-associated protein kinase 1 IC50 = 0.8 nM 9.1 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.8 nM 9.1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.8 nM 9.1 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.8 nM 9.1 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 8.5 nM 8.07 Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formati... 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 2
35257579 10.1021/acs.jmedchem.1c02131 Cytochrome P450 3A4 1
35257579 10.1021/acs.jmedchem.1c02131 Cytochrome P450 1
35257579 10.1021/acs.jmedchem.1c02131 ADMET 1
35257579 10.1021/acs.jmedchem.1c02131 Aorta 1

Data from ChEMBL 36 via Core Engine