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Compound Detail

CHEMBL4457773

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C[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)(F)F)cc(N3CCOCC3)n2)C[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457773
Phase Preclinical
Structure Type MOL
InChI Key IWWKDDYPJSDWGB-BETUJISGSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
2.59
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.78
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 C20H25F3N6O2
MW 438.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 16 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 7.04 91.0 1
MOLT-4
CHEMBL614177
 IC50 6.38 6.38 420.0 1
NCI-N87
CHEMBL614197
 IC50 6.28 6.28 520.0 1
U-937
CHEMBL612794
 IC50 6.24 6.24 570.0 1
Huh-7
CHEMBL614039
 IC50 5.92 5.92 1210.0 1
SGC-7901
CHEMBL614909
 IC50 5.91 5.91 1240.0 1
PANC-1
CHEMBL614139
 IC50 5.86 5.86 1380.0 1
MCF7
CHEMBL387
 IC50 5.85 5.85 1410.0 1
DU-145
CHEMBL613508
 IC50 5.85 5.85 1410.0 1
BGC-823
CHEMBL614526
 IC50 5.85 5.85 1410.0 1
Bel-7402
CHEMBL614279
 IC50 5.79 5.79 1640.0 1
HeLa
CHEMBL399
 IC50 5.74 5.74 1810.0 1
A549
CHEMBL392
 IC50 5.72 5.72 1890.0 1
HT-1080
CHEMBL614580
 IC50 5.7 5.7 1980.0 1
A-431
CHEMBL614069
 IC50 5.64 5.64 2290.0 1
K562
CHEMBL385
 IC50 5.57 5.57 2680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 91.0 nM 7.04 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
MOLT-4 IC50 = 420.0 nM 6.38 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 520.0 nM 6.28 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
U-937 IC50 = 570.0 nM 6.24 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
Huh-7 IC50 = 1210.0 nM 5.92 Antiproliferative activity against human HuH7 cells after 72 hrs by CCK8 assay 27427973
SGC-7901 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973
PANC-1 IC50 = 1380.0 nM 5.86 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 1410.0 nM 5.85 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 1410.0 nM 5.85 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 1410.0 nM 5.85 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
Bel-7402 IC50 = 1640.0 nM 5.79 Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK8 assa... 27427973
HeLa IC50 = 1810.0 nM 5.74 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 1890.0 nM 5.72 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
HT-1080 IC50 = 1980.0 nM 5.7 Antiproliferative activity against human HT1080 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 2290.0 nM 5.64 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
K562 IC50 = 2680.0 nM 5.57 Antiproliferative activity against human K562 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