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Compound Detail

CHEMBL5069779

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Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5069779
Phase Preclinical
Structure Type MOL
InChI Key ULGONQSWPGCYPW-IBGZPJMESA-N
2
Targets
9
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
5.22
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.76
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F3N2O
MW 366.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.55

Activity Summary

IC50 8 meas. best 9.05
Ki 1 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.66 9.66 0.2 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.05 8.7713 0.9 8

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.02 - Homo sapiens
Fu 0.026 - Rattus norvegicus
Fu 0.017 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.22 nM 9.66 Displacement of 3H-LP-927443 from AAK1 in mouse brain membrane homogenate assess... 35257579
AP2-associated protein kinase 1 IC50 = 0.9 nM 9.05 Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacter... 35257579
AP2-associated protein kinase 1 IC50 = 1.2 nM 8.92 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 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 1.2 nM 8.92 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 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 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 1.2 nM 8.92 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 25.0 nM 7.6 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