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Compound Detail

CHEMBL3188551

GSK-2636771
🧪 Phase II
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🧪 Phase II
Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3188551
Name GSK-2636771
Phase Phase II
Structure Type MOL
InChI Key XTKLTGBKIDQGQL-UHFFFAOYSA-N

Known Names

Gsk 2636771 Gsk-2636771 GSK2636771
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
6
Indications
1
Mechanisms

Molecular Properties

433.4
MW (Da)
4.26
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C22H22F3N3O3
MW 433.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.29

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
PI3-kinase p110-beta subunit inhibitor INHIBITOR Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform ✓ ✓

Indications

Multiple Myeloma Melanoma Melanoma Neoplasms Neoplasms Stomach Neoplasms

Activity Summary

IC50 8 meas. best 9.05
EC50 5 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.05 8.0775 0.9 4
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 8.2 8.2 6.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 7.64 7.344 23.0 5
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.6 7.6 25.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.24 7.24 58.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 0.89 nM 9.05 Inhibition of PI3K p110beta (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5.2 nM 8.28 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by TR-FRET assay 36503229
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 6.31 nM 8.2 HTRF In vitro Profiling Assay: PI3Kinase Reaction Buffer was prepared by dilutin... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 21.7 nM 7.66 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of A... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 23.0 nM 7.64 Inhibition of PI3Kbeta in PTEN-deficient human PC3 cells assessed as reduction i... 32551006
PI3K p110 beta/p85 alpha IC50 = 25.0 nM 7.6 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 28.0 nM 7.55 Inhibition of PI3Kbeta in PTEN-deficient human ZR-75-1 cells assessed as reducti... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 40.0 nM 7.4 Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-415 cells assessed as redu... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 42.0 nM 7.38 Inhibition of PI3Kbeta in PTEN-deficient human LNCaP C4-2 cells assessed as redu... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 48.0 nM 7.32 Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphoryla... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 58.0 nM 7.24 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by TR-FRET assa... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 178.0 nM 6.75 Inhibition of PI3Kbeta in PTEN-deficient human LNCAP cells assessed as reduction... 32551006
PI3-kinase p110-delta/p85-alpha IC50 = 300.0 nM 6.52 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 5
32551006 10.1021/acsmedchemlett.0c00095 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 5
25387153 10.1021/jm501026z Unchecked 3
32551006 10.1021/acsmedchemlett.0c00095 Unchecked 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
29191878 10.1126/science.aan4368 Activin receptor type-1 1
25387153 10.1021/jm501026z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Adenosine kinase 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Long-chain-fatty-acid--CoA ligase 5 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 1 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1

Data from ChEMBL 36 via Core Engine