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Compound Detail

CHEMBL4207685

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COc1ncc(-c2ccc3ncc(C(=O)NCCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207685
Phase Preclinical
Structure Type MOL
InChI Key GNRMZIZVRFJSOD-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

586.6
MW (Da)
2.94
ALogP
9
HBA
2
HBD
127.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F2N6O5S
MW 586.62
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -2.06

Activity Summary

IC50 10 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.42 8.42 3.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.43 7.43 37.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.0 7.0 101.0 1
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.97 6.97 106.0 1
MDA-MB-231
CHEMBL400
 IC50 6.52 6.52 300.0 1
SNU-638
CHEMBL614935
 IC50 6.52 6.52 300.0 1
SK-HEP1
CHEMBL614912
 IC50 6.4 6.4 400.0 1
A549
CHEMBL392
 IC50 6.3 6.3 500.0 1
HUVEC
CHEMBL613979
 IC50 5.45 5.45 3560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 3.8 nM 8.42 Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/unt... 28800461
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 37.0 nM 7.43 Inhibition of N-terminal His6-tagged recombinant full-length human PI3Kgamma exp... 28800461
HCT-116 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 28800461
PI3-kinase p110-delta/p85-alpha IC50 = 101.0 nM 7.0 Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTR... 28800461
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 106.0 nM 6.97 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF colorime... 28800461
MDA-MB-231 IC50 = 300.0 nM 6.52 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... 28800461
SNU-638 IC50 = 300.0 nM 6.52 Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay 28800461
SK-HEP1 IC50 = 400.0 nM 6.4 Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay 28800461
A549 IC50 = 500.0 nM 6.3 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 28800461
HUVEC IC50 = 3560.0 nM 5.45 Cytotoxicity against against HUVEC after 72 hrs by SRB assay 28800461

Literature References

PubMed DOI Target Context # Activities
28800461 10.1016/j.ejmech.2017.07.074 HCT-116 1
28800461 10.1016/j.ejmech.2017.07.074 SK-HEP1 1
28800461 10.1016/j.ejmech.2017.07.074 MDA-MB-231 1
28800461 10.1016/j.ejmech.2017.07.074 SNU-638 1
28800461 10.1016/j.ejmech.2017.07.074 A549 1
28800461 10.1016/j.ejmech.2017.07.074 HUVEC 1
28800461 10.1016/j.ejmech.2017.07.074 PI3-kinase p110-alpha/p85-alpha 1
28800461 10.1016/j.ejmech.2017.07.074 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28800461 10.1016/j.ejmech.2017.07.074 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28800461 10.1016/j.ejmech.2017.07.074 PI3-kinase p110-delta/p85-alpha 1

Data from ChEMBL 36 via Core Engine