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Compound Detail

CHEMBL4857826

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Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857826
Phase Preclinical
Structure Type MOL
InChI Key ZTVMJVCYGUPZPC-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
2.52
ALogP
8
HBA
3
HBD
131.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O3S2
MW 433.56
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.22 7.885 6.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.26 7.26 55.0 1
Blood
CHEMBL613416
 IC50 6.75 6.75 176.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1820.95 ng.hr.mL-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 48.0 mL.min-1.g-1 Rattus norvegicus
Cmax 300.0 nM Rattus norvegicus
F 16.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6.0 nM 8.22 Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 28.0 nM 7.55 Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 55.0 nM 7.26 Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s... 34384024
Blood IC50 = 176.0 nM 6.75 Inhibition of IL-8 induced neutrophil shape change in human whole blood preincub... 34384024

Literature References

PubMed DOI Target Context # Activities
34384024 10.1021/acs.jmedchem.1c00986 ADMET 6
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34384024 10.1021/acs.jmedchem.1c00986 Blood 1
34384024 10.1021/acs.jmedchem.1c00986 No relevant target 1

Data from ChEMBL 36 via Core Engine