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Compound Detail

CHEMBL4742062

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CC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742062
Phase Preclinical
Structure Type MOL
InChI Key VHCSLWRCKYDLOT-INIZCTEOSA-N
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
6.66
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27F3N4O3
MW 548.57
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.71

Activity Summary

IC50 5 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.68 7.905 2.1 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.71 6.71 194.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.34 6.34 459.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 4.94 4.94 11600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 86.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2.1 nM 8.68 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 74.0 nM 7.13 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 194.0 nM 6.71 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 459.0 nM 6.34 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
PI3K p110 beta/p85 alpha IC50 = 11600.0 nM 4.94 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta... 32865410

Literature References

PubMed DOI Target Context # Activities
32865410 10.1021/acs.jmedchem.0c01203 ADMET 4
32865410 10.1021/acs.jmedchem.0c01203 Unchecked 3
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 3A4 2
32865410 10.1021/acs.jmedchem.0c01203 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2C19 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-alpha/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3K p110 beta/p85 alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-delta/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 1A2 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2D6 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine