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Compound Detail

CHEMBL5175427

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COC(=O)Nc1cc(-c2cc(OC)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175427
Phase Preclinical
Structure Type MOL
InChI Key YPICVZJBBZPDDD-FQEVSTJZSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.47
ALogP
7
HBA
2
HBD
108.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N4O4
MW 388.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

IC50 7 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.46 8.3829 3.5 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 IC50 = 3.5 nM 8.46 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 4.3 nM 8.37 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 4.3 nM 8.37 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 4.3 nM 8.37 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 4.3 nM 8.37 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 4.3 nM 8.37 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 4.3 nM 8.37 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -

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