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Compound Detail

CHEMBL4079545

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N#Cc1c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079545
Phase Preclinical
Structure Type MOL
InChI Key SVADRSXTQMXCKW-HNNXBMFYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

483.9
MW (Da)
3.51
ALogP
9
HBA
3
HBD
151.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClF2N9O
MW 483.87
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 8.03
EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 8.03 8.03 9.3 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.89 7.89 13.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 7.35 7.35 45.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.16 6.16 686.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.95 5.95 1131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha IC50 = 9.3 nM 8.03 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
PI3-kinase p110-delta/p85-alpha IC50 = 13.0 nM 7.89 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 = 45.0 nM 7.35 Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrea... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 686.0 nM 6.16 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 = 1131.0 nM 5.95 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