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Compound Detail

CHEMBL5205319

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COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205319
Phase Preclinical
Structure Type MOL
InChI Key BBHRJKOAIBIWDU-HNNXBMFYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.82
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24FN3O3
MW 361.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.96

Activity Summary

IC50 7 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.96 8.9533 1.1 6
Cytochrome P450 3A4
CHEMBL340
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 IC50 = 1.1 nM 8.96 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.1 nM 8.96 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 1.1 nM 8.96 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.1 nM 8.96 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.1 nM 8.96 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1.2 nM 8.92 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
Cytochrome P450 3A4 IC50 = 2100.0 nM 5.68 Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH... 35261239

Literature References

PubMed DOI Target Context # Activities
35261239 10.1021/acs.jmedchem.1c02132 ADMET 3
35261239 10.1021/acs.jmedchem.1c02132 AP2-associated protein kinase 1 1
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine