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Compound Detail

CHEMBL4453932

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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 CHEMBL4453932
Phase Preclinical
Structure Type MOL
InChI Key QGYRHDOOCVPACH-KBPBESRZSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
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 14 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.42 7.42 38.0 1
DU-145
CHEMBL613508
 IC50 5.97 5.97 1080.0 1
MOLT-4
CHEMBL614177
 IC50 5.68 5.68 2080.0 1
NCI-N87
CHEMBL614197
 IC50 5.56 5.56 2770.0 1
SK-BR-3
CHEMBL613834
 IC50 5.43 5.43 3670.0 1
HL-60
CHEMBL383
 IC50 5.31 5.31 4850.0 1
U-937
CHEMBL612794
 IC50 5.26 5.26 5530.0 1
PC-3
CHEMBL390
 IC50 5.21 5.21 6240.0 1
PANC-1
CHEMBL614139
 IC50 5.12 5.12 7640.0 1
MCF7
CHEMBL387
 IC50 5.03 5.03 9290.0 1
A549
CHEMBL392
 IC50 5.02 5.02 9500.0 1
MDA-MB-231
CHEMBL400
 IC50 4.92 4.92 11900.0 1
K562
CHEMBL385
 IC50 4.61 4.61 24500.0 1
A-431
CHEMBL614069
 IC50 4.49 4.49 32200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 38.0 nM 7.42 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
DU-145 IC50 = 1080.0 nM 5.97 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 2080.0 nM 5.68 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 2770.0 nM 5.56 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
SK-BR-3 IC50 = 3670.0 nM 5.43 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
HL-60 IC50 = 4850.0 nM 5.31 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 5530.0 nM 5.26 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
PC-3 IC50 = 6240.0 nM 5.21 Antiproliferative activity against human PC3 cells after 72 hrs by CCK8 assay 27427973
PANC-1 IC50 = 7640.0 nM 5.12 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 9290.0 nM 5.03 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 9500.0 nM 5.02 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
MDA-MB-231 IC50 = 11900.0 nM 4.92 Antiproliferative activity against human MDA-MB-231 cells by WST8 assay 27427973
K562 IC50 = 24500.0 nM 4.61 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 32200.0 nM 4.49 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973

Literature References

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

Data from ChEMBL 36 via Core Engine