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Compound Detail

CHEMBL4065155

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CC(C)C[C@](C)(N)COc1ncc(-c2ccnc3ccccc23)cc1C(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065155
Phase Preclinical
Structure Type MOL
InChI Key VZSXUICSTBAKTM-QFIPXVFZSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.38
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F2N3O
MW 385.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

IC50 7 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.64 9.64 0.2 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluor... 28626516
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.23 nM 9.64 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -

Literature References

PubMed DOI Target Context # Activities
28626516 10.1021/acsmedchemlett.7b00208 AP2-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine