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Compound Detail

CHEMBL4446205

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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 CHEMBL4446205
Phase Preclinical
Structure Type MOL
InChI Key YBSONZDEWIPQTP-HOTGVXAUSA-N
18
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
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 29 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.51 7.235 31.0 4
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5
CHEMBL3430881
 IC50 6.8 6.8 158.0 1
U-937
CHEMBL612794
 IC50 6.11 5.965 770.0 2
MOLT-4
CHEMBL614177
 IC50 6.01 6.005 970.0 2
NCI-N87
CHEMBL614197
 IC50 5.87 5.87 1360.0 1
SK-BR-3
CHEMBL613834
 IC50 5.8 5.8 1600.0 1
DU-145
CHEMBL613508
 IC50 5.71 5.51 1930.0 2
MCF7
CHEMBL387
 IC50 5.62 5.52 2420.0 2
HeLa
CHEMBL399
 IC50 5.61 5.595 2450.0 2
A549
CHEMBL392
 IC50 5.6 5.535 2490.0 2
K562
CHEMBL385
 IC50 5.59 5.48 2560.0 2
BGC-823
CHEMBL614526
 IC50 5.55 5.53 2790.0 2
SGC-7901
CHEMBL614909
 IC50 5.5 5.5 3140.0 1
PANC-1
CHEMBL614139
 IC50 5.49 5.49 3260.0 1
Bel-7402
CHEMBL614279
 IC50 5.47 5.47 3370.0 1
A-431
CHEMBL614069
 IC50 5.43 5.43 3680.0 1
Huh-7
CHEMBL614039
 IC50 5.37 5.37 4260.0 1
HT-1080
CHEMBL614580
 IC50 5.33 5.33 4730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.0 nM 7.51 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
Unchecked IC50 = 35.0 nM 7.46 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
Unchecked IC50 = 61.0 nM 7.21 Inhibition of PI3K p110delta/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 IC50 = 158.0 nM 6.8 Inhibition of PI3K p110gamma/p101 (unknown origin) using PIP2/ATP as substrate a... 27427973
Unchecked IC50 = 175.0 nM 6.76 Inhibition of PI3K p110beta/p85 (unknown origin) using PIP2/ATP as substrate aft... 27427973
U-937 IC50 = 770.0 nM 6.11 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 970.0 nM 6.01 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
U-937 IC50 = 1510.0 nM 5.82 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
SK-BR-3 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
DU-145 IC50 = 1930.0 nM 5.71 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 2420.0 nM 5.62 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 2450.0 nM 5.61 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 2490.0 nM 5.6 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
K562 IC50 = 2560.0 nM 5.59 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 2660.0 nM 5.58 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 2790.0 nM 5.55 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 3090.0 nM 5.51 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
SGC-7901 IC50 = 3140.0 nM 5.5 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973

Literature References

PubMed DOI Target Context # Activities
27427973 10.1021/acs.jmedchem.6b00235 Unchecked 5
27427973 10.1021/acs.jmedchem.6b00235 MDA-MB-231 3
27427973 10.1021/acs.jmedchem.6b00235 K562 2
27427973 10.1021/acs.jmedchem.6b00235 MOLT-4 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 HeLa 2
27427973 10.1021/acs.jmedchem.6b00235 BGC-823 2
27427973 10.1021/acs.jmedchem.6b00235 PANC-1 2
27427973 10.1021/acs.jmedchem.6b00235 A-431 2
27427973 10.1021/acs.jmedchem.6b00235 A549 2
27427973 10.1021/acs.jmedchem.6b00235 PC-3 1
27427973 10.1021/acs.jmedchem.6b00235 ADMET 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