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Compound Detail

CHEMBL4463279

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Nc1cc(C(F)(F)F)c(-c2cc(N3C[C@H]4OCCO[C@@H]4C3)nc(N3CCOCC3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463279
Phase Preclinical
Structure Type MOL
InChI Key QMEVGUSSLFSAAA-HZPDHXFCSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
1.58
ALogP
9
HBA
1
HBD
98.9
PSA (Ų)
0.74
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 C20H23F3N6O3
MW 452.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.06

Activity Summary

IC50 16 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.43 6.43 375.0 1
U-937
CHEMBL612794
 IC50 5.54 5.54 2860.0 1
A-431
CHEMBL614069
 IC50 5.52 5.52 3030.0 1
K562
CHEMBL385
 IC50 5.5 5.5 3190.0 1
MOLT-4
CHEMBL614177
 IC50 5.49 5.49 3240.0 1
BGC-823
CHEMBL614526
 IC50 5.36 5.36 4330.0 1
SGC-7901
CHEMBL614909
 IC50 5.32 5.32 4780.0 1
HeLa
CHEMBL399
 IC50 5.27 5.27 5330.0 1
A549
CHEMBL392
 IC50 5.25 5.25 5560.0 1
HT-1080
CHEMBL614580
 IC50 5.25 5.25 5640.0 1
PANC-1
CHEMBL614139
 IC50 5.22 5.22 5970.0 1
NCI-N87
CHEMBL614197
 IC50 5.21 5.21 6210.0 1
Huh-7
CHEMBL614039
 IC50 5.2 5.2 6290.0 1
Bel-7402
CHEMBL614279
 IC50 5.19 5.19 6430.0 1
DU-145
CHEMBL613508
 IC50 5.15 5.15 7110.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 375.0 nM 6.43 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
U-937 IC50 = 2860.0 nM 5.54 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 3030.0 nM 5.52 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
K562 IC50 = 3190.0 nM 5.5 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 3240.0 nM 5.49 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 4330.0 nM 5.36 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
SGC-7901 IC50 = 4780.0 nM 5.32 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973
HeLa IC50 = 5330.0 nM 5.27 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
HT-1080 IC50 = 5640.0 nM 5.25 Antiproliferative activity against human HT1080 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 5560.0 nM 5.25 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
PANC-1 IC50 = 5970.0 nM 5.22 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 6210.0 nM 5.21 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
Huh-7 IC50 = 6290.0 nM 5.2 Antiproliferative activity against human HuH7 cells after 72 hrs by CCK8 assay 27427973
Bel-7402 IC50 = 6430.0 nM 5.19 Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK8 assa... 27427973
DU-145 IC50 = 7110.0 nM 5.15 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 7290.0 nM 5.14 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973

Literature References

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

Data from ChEMBL 36 via Core Engine