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Compound Detail

CHEMBL4081433

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N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081433
Phase Preclinical
Structure Type MOL
InChI Key GAAUVDDBVNELFU-AWEZNQCLSA-N
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
2.29
ALogP
10
HBA
4
HBD
177.2
PSA (Ų)
0.34
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 C20H16ClFN10O
MW 466.87
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.59

Activity Summary

IC50 4 meas. best 9.22
EC50 1 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.22 9.22 0.6 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 9.15 9.15 0.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.43 8.43 3.7 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.08 7.08 84.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.2 6.2 632.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.167 mL.min-1.kg-1 Rattus norvegicus
F 12.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.6 nM 9.22 Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as subst... 28106991
PI3K p110 beta/p85 alpha IC50 = 0.7 nM 9.15 Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta... 28106991
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 3.7 nM 8.43 Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrea... 28106991
PI3-kinase p110-alpha/p85-alpha IC50 = 84.0 nM 7.08 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 = 632.0 nM 6.2 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 Rattus norvegicus 3
28106991 10.1021/acs.jmedchem.6b01821 ADMET 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