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Compound Detail

CHEMBL4457370

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

Basic Information

ChEMBL ID CHEMBL4457370
Phase Preclinical
Structure Type MOL
InChI Key YBSONZDEWIPQTP-IYBDPMFKSA-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 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.93 6.93 117.0 1
K562
CHEMBL385
 IC50 5.76 5.76 1750.0 1
U-937
CHEMBL612794
 IC50 5.75 5.75 1760.0 1
NCI-N87
CHEMBL614197
 IC50 5.71 5.71 1970.0 1
MOLT-4
CHEMBL614177
 IC50 5.6 5.6 2510.0 1
A-431
CHEMBL614069
 IC50 5.59 5.59 2550.0 1
PANC-1
CHEMBL614139
 IC50 5.43 5.43 3670.0 1
SGC-7901
CHEMBL614909
 IC50 5.43 5.43 3750.0 1
HeLa
CHEMBL399
 IC50 5.37 5.37 4310.0 1
BGC-823
CHEMBL614526
 IC50 5.34 5.34 4570.0 1
DU-145
CHEMBL613508
 IC50 5.32 5.32 4810.0 1
Huh-7
CHEMBL614039
 IC50 5.32 5.32 4840.0 1
HT-1080
CHEMBL614580
 IC50 5.32 5.32 4840.0 1
MCF7
CHEMBL387
 IC50 5.3 5.3 4950.0 1
A549
CHEMBL392
 IC50 5.3 5.3 4980.0 1
Bel-7402
CHEMBL614279
 IC50 5.24 5.24 5820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 117.0 nM 6.93 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
K562 IC50 = 1750.0 nM 5.76 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 1760.0 nM 5.75 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 1970.0 nM 5.71 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
MOLT-4 IC50 = 2510.0 nM 5.6 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 2550.0 nM 5.59 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
SGC-7901 IC50 = 3750.0 nM 5.43 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973
PANC-1 IC50 = 3670.0 nM 5.43 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 4310.0 nM 5.37 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 4570.0 nM 5.34 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
Huh-7 IC50 = 4840.0 nM 5.32 Antiproliferative activity against human HuH7 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 4810.0 nM 5.32 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
HT-1080 IC50 = 4840.0 nM 5.32 Antiproliferative activity against human HT1080 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 4950.0 nM 5.3 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 4980.0 nM 5.3 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
Bel-7402 IC50 = 5820.0 nM 5.24 Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK8 assa... 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