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Compound Detail

CHEMBL4468379

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C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468379
Phase Preclinical
Structure Type MOL
InChI Key XIKOUZAURDUGPE-LBPRGKRZSA-N
5
Targets
7
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
3.75
ALogP
7
HBA
2
HBD
116.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClN7O2S
MW 453.92
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

IC50 7 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.34 8.34 4.6 1
SU-DHL-6
CHEMBL4296496
 IC50 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.47 7.14 34.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.12 6.12 766.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.44 5.44 3637.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1400.0 ng.hr.mL-1 Rattus norvegicus
AUC 2009.0 ng.hr.mL-1 Rattus norvegicus
CL 25.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 1416.55 nM Rattus norvegicus
F 29.2 % Rattus norvegicus
T1/2 0.518 hr Rattus norvegicus
T1/2 1.2 hr 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 = 4.6 nM 8.34 Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid s... 30878826
SU-DHL-6 IC50 = 6.0 nM 8.22 Cytotoxicity against in human SUDHL6 cells 30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 34.0 nM 7.47 Inhibition of PI3Kgamma in human SUDHL6 cells 30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 156.0 nM 6.81 Inhibition of His-tagged recombinant human full length PI3K p110gamma expressed ... 30878826
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 766.0 nM 6.12 Inhibition of His6-tagged recombinant full length human N-terminal PI3Kbeta expr... 30878826
PI3-kinase p110-alpha/p85-alpha IC50 = 3637.0 nM 5.44 Inhibition of His-tagged recombinant human full length PI3K p110alpha/p85alpha e... 30878826

Literature References

PubMed DOI Target Context # Activities
30878826 10.1016/j.ejmech.2019.03.005 ADMET 8
30878826 10.1016/j.ejmech.2019.03.005 Unchecked 3
30582813 10.1021/acs.jmedchem.8b01298 Unchecked 2
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30582813 10.1021/acs.jmedchem.8b01298 SU-DHL-6 1
30878826 10.1016/j.ejmech.2019.03.005 PI3-kinase p110-delta/p85-alpha 1
30878826 10.1016/j.ejmech.2019.03.005 SU-DHL-6 1
30878826 10.1016/j.ejmech.2019.03.005 PI3-kinase p110-alpha/p85-alpha 1
30878826 10.1016/j.ejmech.2019.03.005 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30878826 10.1016/j.ejmech.2019.03.005 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine