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Compound Detail

CHEMBL3612310

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CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612310
Phase Preclinical
Structure Type MOL
InChI Key YWFOHQFLGQVFIB-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

572.7
MW (Da)
4.77
ALogP
8
HBA
3
HBD
125.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29FN6O4S2
MW 572.69
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -2.35

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5
CHEMBL3430881
 IC50 7.96 7.96 11.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.89 7.89 13.0 1
mTORC1
CHEMBL4296661
 IC50 7.11 7.11 78.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.05 7.05 90.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.83 6.83 148.0 1
HCT-116
CHEMBL394
 IC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.5 6.5 320.0 1
U-87 MG
CHEMBL614247
 IC50 6.41 6.41 390.0 1
A549
CHEMBL392
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 IC50 = 11.0 nM 7.96 Inhibition of p110gamma/PIK3R5 (unknown origin) incubated for 40 mins by lucifer... 26321603
PI3-kinase p110-alpha/p85-alpha IC50 = 13.0 nM 7.89 Inhibition of p110alpha/p85alpha (unknown origin) incubated for 40 mins by lucif... 26321603
mTORC1 IC50 = 78.0 nM 7.11 Inhibition of mTORC1 (unknown origin) incubated for 40 mins by luciferase based ... 26321603
PI3K p110 beta/p85 alpha IC50 = 90.0 nM 7.05 Inhibition of p110beta/p85alpha (unknown origin) incubated for 40 mins by lucife... 26321603
PI3-kinase p110-delta/p85-alpha IC50 = 148.0 nM 6.83 Inhibition of p110delta/p85alpha (unknown origin) incubated for 40 mins by lucif... 26321603
HCT-116 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 26321603
MCF7 IC50 = 320.0 nM 6.5 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 26321603
U-87 MG IC50 = 390.0 nM 6.41 Antiproliferative activity against human U87MG cells incubated for 72 hrs by MTT... 26321603
A549 IC50 = 450.0 nM 6.35 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 26321603

Literature References

PubMed DOI Target Context # Activities
26321603 10.1016/j.bmc.2015.08.013 CCRF S-180 3
26321603 10.1016/j.bmc.2015.08.013 Mus musculus 2
26321603 10.1016/j.bmc.2015.08.013 MCF7 1
26321603 10.1016/j.bmc.2015.08.013 HCT-116 1
26321603 10.1016/j.bmc.2015.08.013 U-87 MG 1
26321603 10.1016/j.bmc.2015.08.013 A549 1
26321603 10.1016/j.bmc.2015.08.013 PI3-kinase p110-alpha/p85-alpha 1
26321603 10.1016/j.bmc.2015.08.013 PI3K p110 beta/p85 alpha 1
26321603 10.1016/j.bmc.2015.08.013 PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 1
26321603 10.1016/j.bmc.2015.08.013 PI3-kinase p110-delta/p85-alpha 1
26321603 10.1016/j.bmc.2015.08.013 mTORC1 1

Data from ChEMBL 36 via Core Engine