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Compound Detail

CHEMBL4542785

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542785
Phase Preclinical
Structure Type MOL
InChI Key MJMOCBPSVCEKPI-AWEZNQCLSA-N
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
3.27
ALogP
8
HBA
3
HBD
141.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FN7O2
MW 483.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.89 8.89 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.29 6.29 507.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.57 5.57 2720.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 49.0 mL.min-1.g-1 Rattus norvegicus
CL 40.0 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 = 1.3 nM 8.89 Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 507.0 nM 6.29 Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2720.0 nM 5.57 Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e... 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