Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4528675

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4528675
Phase Preclinical
Structure Type MOL
InChI Key MVOGBVAVCQDEHO-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

535.5
MW (Da)
4.76
ALogP
7
HBA
1
HBD
107.1
PSA (Ų)
0.36
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 C27H22FN3O6S
MW 535.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.45

Activity Summary

IC50 11 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.2 8.62 0.6 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.86 7.86 13.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.66 7.66 22.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.02 7.02 94.5 1
HeLa
CHEMBL399
 IC50 5.91 5.91 1220.0 1
A549
CHEMBL392
 IC50 5.87 5.87 1350.0 1
MCF7
CHEMBL387
 IC50 5.08 5.08 8260.0 1
HepG2
CHEMBL395
 IC50 4.88 4.88 13080.0 1
HCT-116
CHEMBL394
 IC50 4.87 4.87 13440.0 1
A-375
CHEMBL613859
 IC50 4.74 4.74 18400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4753.35 ng.hr.mL-1 Rattus norvegicus
CL 8.56 mL.min-1.kg-1 Rattus norvegicus
Cmax 1655.68 nM Rattus norvegicus
F 24.1 % Rattus norvegicus
T1/2 1.78 hr Rattus norvegicus
Tmax 2.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.63 nM 9.2 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 9.2 nM 8.04 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 13.85 nM 7.86 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 22.0 nM 7.66 Inhibition of recombinant human full length N-terminal DYKDDDDK-tagged PI3Kgamma... 31228810
PI3K p110 beta/p85 alpha IC50 = 94.54 nM 7.02 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kbeta (1 to... 31228810
HeLa IC50 = 1220.0 nM 5.91 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
A549 IC50 = 1350.0 nM 5.87 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 8260.0 nM 5.08 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
HepG2 IC50 = 13080.0 nM 4.88 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31228810
HCT-116 IC50 = 13440.0 nM 4.87 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A-375 IC50 = 18400.0 nM 4.74 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810

Literature References

PubMed DOI Target Context # Activities
31228810 10.1016/j.ejmech.2019.06.021 ADMET 9
31228810 10.1016/j.ejmech.2019.06.021 HeLa 7
31228810 10.1016/j.ejmech.2019.06.021 Unchecked 7
31228810 10.1016/j.ejmech.2019.06.021 A549 4
31228810 10.1016/j.ejmech.2019.06.021 Molecular identity unknown 3
31228810 10.1016/j.ejmech.2019.06.021 Serine/threonine-protein kinase mTOR 2
31228810 10.1016/j.ejmech.2019.06.021 Cyclin-dependent kinase 5/CDK5 activator 1 2
31228810 10.1016/j.ejmech.2019.06.021 Tyrosine-protein kinase Lyn 2
31228810 10.1016/j.ejmech.2019.06.021 Protein kinase C beta type 2
31228810 10.1016/j.ejmech.2019.06.021 cGMP-dependent protein kinase 1 2
31228810 10.1016/j.ejmech.2019.06.021 PI3-kinase p110-delta/p85-alpha 2
31228810 10.1016/j.ejmech.2019.06.021 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31228810 10.1016/j.ejmech.2019.06.021 PI3K p110 beta/p85 alpha 1
31228810 10.1016/j.ejmech.2019.06.021 L02 1
31228810 10.1016/j.ejmech.2019.06.021 MCF7 1
31228810 10.1016/j.ejmech.2019.06.021 Tyrosine-protein kinase ABL1 1
31228810 10.1016/j.ejmech.2019.06.021 Receptor-interacting serine/threonine-protein kinase 4 1
31228810 10.1016/j.ejmech.2019.06.021 HepG2 1
31228810 10.1016/j.ejmech.2019.06.021 RAC-alpha serine/threonine-protein kinase 1
31228810 10.1016/j.ejmech.2019.06.021 RAC-beta serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine