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Compound Detail

CHEMBL3608936

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Cc1nc(NC(=O)N2CC[C@@H]3C[C@@]32C(N)=O)sc1-c1csc(C(C)(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608936
Phase Preclinical
Structure Type MOL
InChI Key FOCKMJFNNZEFDP-MGNBDDOMSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
3.35
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.82
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 C18H23N5O2S2
MW 405.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.28

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.75 6.75 180.0 1
Unchecked
CHEMBL612545
 IC50 6.27 6.27 540.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.48 5.48 3300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 375.0 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 = 180.0 nM 6.75 Inhibition of PI3Kalpha (unknown origin) 26206504
Unchecked IC50 = 540.0 nM 6.27 Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3300.0 nM 5.48 Inhibition of PI3Kdelta (unknown origin) 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 alpha isoform 1
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 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