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Compound Detail

CHEMBL2152127

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CC(C)c1ccc(-c2ncccc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152127
Phase Preclinical
Structure Type MOL
InChI Key PHEOLIUHEOTOIE-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
4.42
ALogP
7
HBA
1
HBD
105.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N6O2S
MW 514.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.35

Activity Summary

IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.75 7.21 18.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.66 6.66 220.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.34 6.34 456.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.45 5.45 3512.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 463.19 ng.hr.mL-1 Rattus norvegicus
F 12.7 % Rattus norvegicus
T1/2 1.82 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 gamma isoform IC50 = 18.0 nM 7.75 Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP c... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 213.0 nM 6.67 Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells ... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 220.0 nM 6.66 Inhibition of human PI3Kalpha expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 456.0 nM 6.34 Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha asses... 22548342
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3512.0 nM 5.45 Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assess... 22548342

Literature References

PubMed DOI Target Context # Activities
22548342 10.1021/jm300403a Rattus norvegicus 3
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
22548342 10.1021/jm300403a Plasma 2
22548342 10.1021/jm300403a No relevant target 2
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22548342 10.1021/jm300403a Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22548342 10.1021/jm300403a Liver 1

Data from ChEMBL 36 via Core Engine