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Compound Detail

CHEMBL4449366

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCS(=O)(=O)CC2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449366
Phase Preclinical
Structure Type MOL
InChI Key MFGUSQRABAVVFV-INIZCTEOSA-N
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
3.33
ALogP
9
HBA
2
HBD
155.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24FN7O3S
MW 545.60
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.92 8.92 1.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.45 7.45 35.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.84 6.84 143.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.35 6.35 444.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 78.0 mL.min-1.g-1 Rattus norvegicus
CL 62.0 mL.min-1.g-1 Homo sapiens
CL - - 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 delta isoform IC50 = 1.2 nM 8.92 Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 35.4 nM 7.45 Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 143.0 nM 6.84 Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 444.0 nM 6.35 Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ... 27411843

Literature References

PubMed DOI Target Context # Activities
27411843 10.1021/acs.jmedchem.6b00827 ADMET 4
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
27411843 10.1021/acs.jmedchem.6b00827 Nuclear receptor subfamily 1 group I member 2 2
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27411843 10.1021/acs.jmedchem.6b00827 B cell 1
27411843 10.1021/acs.jmedchem.6b00827 Cytochrome P450 3A4 1
27411843 10.1021/acs.jmedchem.6b00827 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine