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Compound Detail

CHEMBL5077865

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Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077865
Phase Preclinical
Structure Type MOL
InChI Key ZGQXHYGEONUMTE-KRWDZBQOSA-N
9
Targets
12
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
3.05
ALogP
10
HBA
2
HBD
143.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N6O6S2
MW 624.75
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.35

Activity Summary

IC50 12 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.0 8.7867 1.0 3
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 7.5 7.5 31.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.07 7.035 85.0 2
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.3 6.3 501.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.22 6.22 596.0 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
CHEMBL1075102
 IC50 5.5 5.5 3162.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 136.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.8 nM 9.1 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.0 nM 9.0 Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.0 nM 9.0 Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibi... 34080862
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 1.0 nM 9.0 Inhibition of PIK3C2B (unknown origin) assessed as reduction in substrate phosph... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.1 nM 8.96 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.981 nM 8.4 Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in... 34080862
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 31.62 nM 7.5 Inhibition of PIK3C3 (unknown origin) assessed as reduction in substrate phospho... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 85.0 nM 7.07 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 100.0 nM 7.0 Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4-kinase beta IC50 = 501.19 nM 6.3 Inhibition of PI4KB (unknown origin) assessed as reduction in substrate phosphor... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 596.0 nM 6.22 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha IC50 = 3162.28 nM 5.5 Inhibition of PIK3C2A (unknown origin) assessed as reduction in substrate phosph... 34080862

Literature References

PubMed DOI Target Context # Activities
34080862 10.1021/acs.jmedchem.1c00434 ADMET 6
34080862 10.1021/acs.jmedchem.1c00434 No relevant target 3
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4-kinase alpha 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4-kinase beta 1

Data from ChEMBL 36 via Core Engine