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Compound Detail

CHEMBL4085918

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C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085918
Phase Preclinical
Structure Type MOL
InChI Key HSOKCUGGHUTWKY-ZETCQYMHSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.8
MW (Da)
3.26
ALogP
9
HBA
3
HBD
151.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClF3N9O
MW 475.82
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 8.59
EC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.59 8.59 2.6 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.48 8.48 3.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 7.82 7.82 15.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.55 6.55 284.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.89 5.89 1277.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 2.6 nM 8.59 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
PI3-kinase p110-delta/p85-alpha IC50 = 3.3 nM 8.48 Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as subst... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 15.0 nM 7.82 Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrea... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 284.0 nM 6.55 Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as subst... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1277.0 nM 5.89 Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 m... 28106991

Literature References

PubMed DOI Target Context # Activities
28106991 10.1021/acs.jmedchem.6b01821 Unchecked 2
28106991 10.1021/acs.jmedchem.6b01821 PI3-kinase p110-alpha/p85-alpha 1
28106991 10.1021/acs.jmedchem.6b01821 PI3K p110 beta/p85 alpha 1
28106991 10.1021/acs.jmedchem.6b01821 PI3-kinase p110-delta/p85-alpha 1
28106991 10.1021/acs.jmedchem.6b01821 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28106991 10.1021/acs.jmedchem.6b01821 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine