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Compound Detail

CHEMBL5084823

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CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084823
Phase Preclinical
Structure Type MOL
InChI Key VWSITUXKTVTAKL-FQEVSTJZSA-N
2
Targets
9
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
4.70
ALogP
4
HBA
1
HBD
71.9
PSA (Ų)
0.78
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 C20H23F2N3O
MW 359.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 8 meas. best 9.22
Ki 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.6 9.6 0.2 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.22 8.9638 0.6 8

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.14 - Homo sapiens
Fu 0.14 - Rattus norvegicus
Fu 0.079 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.25 nM 9.6 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 0.6 nM 9.22 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
AP2-associated protein kinase 1 IC50 = 0.89 nM 9.05 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.89 nM 9.05 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.89 nM 9.05 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.89 nM 9.05 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.89 nM 9.05 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.89 nM 9.05 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 6.4 nM 8.19 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 ADMET 8
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 3A4 1
35257579 10.1021/acs.jmedchem.1c02131 Cytochrome P450 1
35257579 10.1021/acs.jmedchem.1c02131 Aorta 1

Data from ChEMBL 36 via Core Engine