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Compound Detail

CHEMBL3609536

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

Basic Information

ChEMBL ID CHEMBL3609536
Phase Preclinical
Structure Type MOL
InChI Key QRCWOJJJPDWHMY-NSHDSACASA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.18
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N5O2S2
MW 379.51
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.94

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 132.0 mL.min-1.g-1 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 = 20.0 nM 7.7 Inhibition of PI3Kalpha (unknown origin) 26206504
Unchecked IC50 = 510.0 nM 6.29 Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504

Literature References

PubMed DOI Target Context # Activities
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26206504 10.1016/j.bmcl.2015.06.078 Unchecked 2
26206504 10.1016/j.bmcl.2015.06.078 Caco-2 2
26206504 10.1016/j.bmcl.2015.06.078 Albumin 2
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26206504 10.1016/j.bmcl.2015.06.078 No relevant target 1
26206504 10.1016/j.bmcl.2015.06.078 Liver microsome 1

Data from ChEMBL 36 via Core Engine