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Compound Detail

CHEMBL4460361

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Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3C[C@H]4OCCO[C@@H]4C3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460361
Phase Preclinical
Structure Type MOL
InChI Key QGYRHDOOCVPACH-ZIAGYGMSSA-N
19
Targets
27
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
0.98
ALogP
10
HBA
1
HBD
111.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F3N7O3
MW 453.43
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 27 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.5 7.335 32.0 2
NCI-N87
CHEMBL614197
 IC50 6.11 5.76 770.0 2
MOLT-4
CHEMBL614177
 IC50 5.92 5.78 1210.0 2
HL-60
CHEMBL383
 IC50 5.57 5.57 2700.0 1
U-937
CHEMBL612794
 IC50 5.52 5.455 3050.0 2
DU-145
CHEMBL613508
 IC50 5.48 5.305 3300.0 2
A549
CHEMBL392
 IC50 5.39 5.245 4030.0 2
SK-BR-3
CHEMBL613834
 IC50 5.37 5.37 4270.0 1
SGC-7901
CHEMBL614909
 IC50 5.35 5.35 4460.0 1
Huh-7
CHEMBL614039
 IC50 5.25 5.25 5660.0 1
PC-3
CHEMBL390
 IC50 5.25 5.25 5630.0 1
Bel-7402
CHEMBL614279
 IC50 5.23 5.23 5900.0 1
PANC-1
CHEMBL614139
 IC50 5.21 5.125 6230.0 2
MCF7
CHEMBL387
 IC50 5.13 5.11 7320.0 2
BGC-823
CHEMBL614526
 IC50 5.02 5.02 9570.0 1
HT-1080
CHEMBL614580
 IC50 5.0 5.0 10000.0 1
A-431
CHEMBL614069
 IC50 4.85 4.85 14100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.82 4.82 15100.0 1
K562
CHEMBL385
 IC50 4.61 4.61 24600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32.0 nM 7.5 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
Unchecked IC50 = 68.0 nM 7.17 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
NCI-N87 IC50 = 770.0 nM 6.11 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
MOLT-4 IC50 = 1210.0 nM 5.92 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 2280.0 nM 5.64 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
HL-60 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 3050.0 nM 5.52 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
A549 IC50 = 4030.0 nM 5.39 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 4030.0 nM 5.39 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
SK-BR-3 IC50 = 4270.0 nM 5.37 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
SGC-7901 IC50 = 4460.0 nM 5.35 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973
Huh-7 IC50 = 5660.0 nM 5.25 Antiproliferative activity against human HuH7 cells after 72 hrs by CCK8 assay 27427973
PC-3 IC50 = 5630.0 nM 5.25 Antiproliferative activity against human PC3 cells after 72 hrs by CCK8 assay 27427973
Bel-7402 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK8 assa... 27427973
PANC-1 IC50 = 6230.0 nM 5.21 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 7320.0 nM 5.13 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 7360.0 nM 5.13 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 8010.0 nM 5.1 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973

Literature References

PubMed DOI Target Context # Activities
27427973 10.1021/acs.jmedchem.6b00235 K562 2
27427973 10.1021/acs.jmedchem.6b00235 MOLT-4 2
27427973 10.1021/acs.jmedchem.6b00235 Unchecked 2
27427973 10.1021/acs.jmedchem.6b00235 MCF7 2
27427973 10.1021/acs.jmedchem.6b00235 SK-BR-3 2
27427973 10.1021/acs.jmedchem.6b00235 DU-145 2
27427973 10.1021/acs.jmedchem.6b00235 U-937 2
27427973 10.1021/acs.jmedchem.6b00235 NCI-N87 2
27427973 10.1021/acs.jmedchem.6b00235 BGC-823 2
27427973 10.1021/acs.jmedchem.6b00235 HeLa 2
27427973 10.1021/acs.jmedchem.6b00235 A-431 2
27427973 10.1021/acs.jmedchem.6b00235 A549 2
27427973 10.1021/acs.jmedchem.6b00235 PANC-1 2
27427973 10.1021/acs.jmedchem.6b00235 PC-3 1
27427973 10.1021/acs.jmedchem.6b00235 MDA-MB-231 1
27427973 10.1021/acs.jmedchem.6b00235 HL-60 1
27427973 10.1021/acs.jmedchem.6b00235 HT-1080 1
27427973 10.1021/acs.jmedchem.6b00235 SGC-7901 1
27427973 10.1021/acs.jmedchem.6b00235 Huh-7 1
27427973 10.1021/acs.jmedchem.6b00235 Bel-7402 1

Data from ChEMBL 36 via Core Engine