Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5084977

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)n2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084977
Phase Preclinical
Structure Type MOL
InChI Key CQKGLFXBOCVPLN-IBGZPJMESA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.53
ALogP
4
HBA
1
HBD
61.0
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 C19H25F2N3O
MW 349.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 8.54
Ki 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.54 8.43 2.9 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.1 nM 8.96 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 2.9 nM 8.54 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
AP2-associated protein kinase 1 IC50 = 3.2 nM 8.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 3.2 nM 8.49 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 3.2 nM 8.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 3.2 nM 8.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 3.2 nM 8.49 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 3.2 nM 8.49 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 11.0 nM 7.96 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 Unchecked 3
35257579 10.1021/acs.jmedchem.1c02131 AP2-associated protein kinase 1 2
35257579 10.1021/acs.jmedchem.1c02131 Cytochrome P450 1
35257579 10.1021/acs.jmedchem.1c02131 Aorta 1

Data from ChEMBL 36 via Core Engine