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Compound Detail

CHEMBL4434674

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COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434674
Phase Preclinical
Structure Type MOL
InChI Key NLUPPCTVKHDVIQ-GASCZTMLSA-N
6
Targets
20
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
3.27
ALogP
9
HBA
2
HBD
135.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O5S
MW 512.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.46

Activity Summary

IC50 14 meas. best 10.1
Ki 6 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 10.1 9.3267 0.1 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 10.1 10.1 0.1 2
Unchecked
CHEMBL612545
 Ki 9.2 9.2 0.6 1
Unchecked
CHEMBL612545
 IC50 8.7 8.6 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.5 6.3667 316.2 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.4 6.3333 398.1 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.3 6.3 501.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 6.3 6.3 501.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.2 5.9 631.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 6.2 6.2 631.0 1
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 6.2 6.2 630.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 24.0 ng.hr.mL-1 Rattus norvegicus
CL 1.9 mL.min-1.g-1 Rattus norvegicus
CL 5.9 mL.min-1.g-1 Mus musculus
CL 32.0 mL.min-1.g-1 Homo sapiens
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 3.902 nM Rattus norvegicus
F 2.0 % Rattus norvegicus
T1/2 2.6 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 delta isoform IC50 = 0.08 nM 10.1 Inhibition of recombinant human full length P13Kdelta expressed in Sf9 cells ass... 33481605
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 0.07943 nM 10.1 Inhibition of PI3Kdelta (unknown origin) 30582807
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 0.07943 nM 10.1 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.33 nM 9.48 Inhibition of PI3KD (unknown origin) by HTRF assay 31416665
Unchecked Ki = 0.631 nM 9.2 Inhibition of PI3K in human PBMC assessed as reduction in IFNgamma secretion 30582807
Unchecked IC50 = 1.995 nM 8.7 Inhibition of PI3K in human lung parenchyma cells assessed as reduction in IFNga... 30582807
Unchecked IC50 = 3.162 nM 8.5 Inhibition of PI3K in human lung parenchyma cells assessed as reduction in IL2 s... 30582807
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.981 nM 8.4 Inhibition of PI3Kdelta in human PBMC assessed as reduction in cytostim-induced ... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 316.23 nM 6.5 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 398.11 nM 6.4 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 500.0 nM 6.3 Inhibition of human PI3Kgamma 33481605
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 501.19 nM 6.3 Inhibition of PI3Kgamma (unknown origin) 30582807
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 501.19 nM 6.3 Inhibition of PI3Kalpha (unknown origin) 30582807
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 500.0 nM 6.3 Inhibition of human PI3K alpha 33481605
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 501.19 nM 6.3 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 501.19 nM 6.3 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 630.0 nM 6.2 Inhibition of human PI3K beta 33481605
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 630.96 nM 6.2 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 630.96 nM 6.2 Inhibition of PI3Kbeta (unknown origin) 30582807
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2511.89 nM 5.6 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 30532965

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
27429068 10.1021/acs.jmedchem.6b00799 ADMET 10
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 8
30582807 10.1021/acs.jmedchem.8b01492 Unchecked 3
27429068 10.1021/acs.jmedchem.6b00799 Unchecked 3
27429068 10.1021/acs.jmedchem.6b00799 No relevant target 2
30582807 10.1021/acs.jmedchem.8b01492 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30582807 10.1021/acs.jmedchem.8b01492 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30582807 10.1021/acs.jmedchem.8b01492 Rattus norvegicus 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
31416665 10.1016/j.bmcl.2019.08.004 Unchecked 1
31416665 10.1016/j.bmcl.2019.08.004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine