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Compound Detail

CHEMBL4129600

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CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129600
Phase Preclinical
Structure Type MOL
InChI Key LHKIAELCKQHVBI-NSHDSACASA-N
6
Targets
13
Activities
1
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
2.74
ALogP
6
HBA
2
HBD
108.5
PSA (Ų)
0.71
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 C20H24N4O4S2
MW 448.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 13 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.1 9.05 0.8 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 8.3 8.3 5.0 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.8 6.8 158.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.8 6.5333 158.5 3
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.4 5.4 3981.1 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 4.6 4.6 25118.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.4 mL.min-1.kg-1 Rattus norvegicus
CL 2.1 mL.min-1.kg-1 Canis lupus familiaris
F 30.0 % Rattus norvegicus
F 44.0 % Canis lupus familiaris
Fu 0.09 - Homo sapiens
Fu 0.08 - Rattus norvegicus
Fu 0.1 - Canis lupus familiaris
T1/2 2.6 hr Rattus norvegicus
T1/2 12.0 hr Canis lupus familiaris

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 = 0.7943 nM 9.1 Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) usi... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 0.7943 nM 9.1 Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 0.794 nM 9.1 Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant hu... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.26 nM 8.9 Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant hu... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5.012 nM 8.3 Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosp... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5.012 nM 8.3 Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibi... 34080862
PI3-kinase p110-delta/p85-alpha IC50 = 158.49 nM 6.8 Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-P... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 158.49 nM 6.8 Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 398.11 nM 6.4 Inhibition of PI3Kdelta in human JeKo1B cells assessed as reduction in AKT phosp... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 398.11 nM 6.4 Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in... 34080862
PI3-kinase p110-alpha/p85-alpha IC50 = 3981.07 nM 5.4 Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-P... 29852070
PI3K p110 beta/p85 alpha IC50 = 25118.86 nM 4.6 Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PI... 29852070

Literature References

PubMed DOI Target Context # Activities
29852070 10.1021/acs.jmedchem.8b00447 Canis familiaris 4
29852070 10.1021/acs.jmedchem.8b00447 Rattus norvegicus 4
29852070 10.1021/acs.jmedchem.8b00447 ADMET 4
29852070 10.1021/acs.jmedchem.8b00447 Hepatocyte 3
29852070 10.1021/acs.jmedchem.8b00447 No relevant target 3
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
29852070 10.1021/acs.jmedchem.8b00447 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
29852070 10.1021/acs.jmedchem.8b00447 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
29852070 10.1021/acs.jmedchem.8b00447 Unchecked 1
29852070 10.1021/acs.jmedchem.8b00447 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29852070 10.1021/acs.jmedchem.8b00447 THP-1 1
29852070 10.1021/acs.jmedchem.8b00447 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29852070 10.1021/acs.jmedchem.8b00447 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
29852070 10.1021/acs.jmedchem.8b00447 PI3-kinase p110-delta/p85-alpha 1
29852070 10.1021/acs.jmedchem.8b00447 PI3K p110 beta/p85 alpha 1
29852070 10.1021/acs.jmedchem.8b00447 PI3-kinase p110-alpha/p85-alpha 1

Data from ChEMBL 36 via Core Engine