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Compound Detail

CHEMBL4102306

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N#Cc1c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102306
Phase Preclinical
Structure Type MOL
InChI Key FUUNPGDGABPGLU-AWEZNQCLSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

501.9
MW (Da)
3.65
ALogP
9
HBA
3
HBD
151.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClF3N9O
MW 501.86
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 8.35
EC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.35 8.35 4.5 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.14 8.14 7.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 7.38 7.38 42.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.12 6.12 756.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.46 5.46 3466.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 4.5 nM 8.35 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
PI3-kinase p110-delta/p85-alpha IC50 = 7.2 nM 8.14 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 = 42.0 nM 7.38 Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrea... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 756.0 nM 6.12 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 = 3466.0 nM 5.46 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