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Compound Detail

CHEMBL3218581

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Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218581
Phase Preclinical
Structure Type MOL
InChI Key HBPXWEPKNBHKAX-NSHDSACASA-N
6
Targets
14
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.35
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5O2S2
MW 393.54
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.83

Activity Summary

IC50 14 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.82 7.4733 15.0 6
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 6.33 6.33 462.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.82 5.82 1500.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.19 5.19 6500.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.1 5.1 8000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 126.0 mL.min-1.g-1 Rattus norvegicus
CL 74.0 mL.min-1.kg-1 Rattus norvegicus
CL 126.0 mL.min-1.g-1 Rattus norvegicus
F 2.0 % Rattus norvegicus
F 2.0 % Rattus norvegicus
T1/2 0.3 hr 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 alpha isoform IC50 = 15.0 nM 7.82 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 15.0 nM 7.82 Inhibition of PI3Kalpha (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 32.0 nM 7.5 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 32.0 nM 7.5 Inhibition of human PI3KCalpha by non-radiometric ADP-Glo assay 25589915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 32.0 nM 7.5 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 200.0 nM 6.7 Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a... 26199119
Unchecked IC50 = 200.0 nM 6.7 Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 462.0 nM 6.33 Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay 25589915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1500.0 nM 5.82 Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1500.0 nM 5.82 Inhibition of PI3Kdelta (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6500.0 nM 5.19 Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6500.0 nM 5.19 Inhibition of PI3Kbeta (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8000.0 nM 5.1 Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8000.0 nM 5.1 Inhibition of PI3Kgamma (unknown origin) 26206504

Literature References

PubMed DOI Target Context # Activities
26199119 10.1016/j.bmcl.2015.06.067 Rattus norvegicus 6
26206504 10.1016/j.bmcl.2015.06.078 Unchecked 3
26206504 10.1016/j.bmcl.2015.06.078 Caco-2 2
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26206504 10.1016/j.bmcl.2015.06.078 Albumin 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26199119 10.1016/j.bmcl.2015.06.067 Albumin 2
26199119 10.1016/j.bmcl.2015.06.067 Caco-2 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
26199119 10.1016/j.bmcl.2015.06.067 Unchecked 1
26199119 10.1016/j.bmcl.2015.06.067 No relevant target 1
25589915 10.1021/ml500354e Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
25589915 10.1021/ml500354e Unchecked 1
25589915 10.1021/ml500354e Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma 1
25589915 10.1021/ml500354e Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 1

Data from ChEMBL 36 via Core Engine