Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4540522

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540522
Phase Preclinical
Structure Type MOL
InChI Key RSELPAYZLOWHNM-VXGBXAGGSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
1.95
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.80
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 C19H21F3N6O2
MW 422.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 16 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1
U-937
CHEMBL612794
 IC50 6.14 6.14 720.0 1
MOLT-4
CHEMBL614177
 IC50 5.94 5.94 1140.0 1
NCI-N87
CHEMBL614197
 IC50 5.85 5.85 1410.0 1
HeLa
CHEMBL399
 IC50 5.75 5.75 1760.0 1
A-431
CHEMBL614069
 IC50 5.75 5.75 1790.0 1
SGC-7901
CHEMBL614909
 IC50 5.64 5.64 2300.0 1
K562
CHEMBL385
 IC50 5.62 5.62 2400.0 1
DU-145
CHEMBL613508
 IC50 5.62 5.62 2380.0 1
BGC-823
CHEMBL614526
 IC50 5.61 5.61 2440.0 1
MCF7
CHEMBL387
 IC50 5.59 5.59 2540.0 1
HT-1080
CHEMBL614580
 IC50 5.57 5.57 2720.0 1
PANC-1
CHEMBL614139
 IC50 5.56 5.56 2780.0 1
Bel-7402
CHEMBL614279
 IC50 5.55 5.55 2790.0 1
Huh-7
CHEMBL614039
 IC50 5.53 5.53 2930.0 1
A549
CHEMBL392
 IC50 5.52 5.52 3050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
U-937 IC50 = 720.0 nM 6.14 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 1140.0 nM 5.94 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 1410.0 nM 5.85 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
A-431 IC50 = 1790.0 nM 5.75 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 1760.0 nM 5.75 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
SGC-7901 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973
K562 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 2380.0 nM 5.62 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 2440.0 nM 5.61 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 2540.0 nM 5.59 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
HT-1080 IC50 = 2720.0 nM 5.57 Antiproliferative activity against human HT1080 cells after 72 hrs by CCK8 assay 27427973
PANC-1 IC50 = 2780.0 nM 5.56 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
Bel-7402 IC50 = 2790.0 nM 5.55 Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK8 assa... 27427973
Huh-7 IC50 = 2930.0 nM 5.53 Antiproliferative activity against human HuH7 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 3050.0 nM 5.52 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 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