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Compound Detail

CHEMBL5202896

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

Basic Information

ChEMBL ID CHEMBL5202896
Phase Preclinical
Structure Type MOL
InChI Key HAPXQAGUUXSYBV-FQEVSTJZSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
4.97
ALogP
6
HBA
2
HBD
95.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F3N3O4
MW 441.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 9.7
Ki 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL5169154
 Ki 10.4 10.4 0.0 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.7 9.235 0.2 8
Cytochrome P450 3A4
CHEMBL340
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Ki = 0.04 nM 10.4 Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... 35261239
AP2-associated protein kinase 1 IC50 = 0.2 nM 9.7 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
AP2-associated protein kinase 1 IC50 = 0.6 nM 9.22 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 0.69 nM 9.16 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.69 nM 9.16 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.69 nM 9.16 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.69 nM 9.16 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.69 nM 9.16 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.69 nM 9.16 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
Cytochrome P450 3A4 IC50 = 7800.0 nM 5.11 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 AP2-associated protein kinase 1 3
35261239 10.1021/acs.jmedchem.1c02132 ADMET 3
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine