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Compound Detail

CHEMBL4455733

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Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455733
Phase Preclinical
Structure Type MOL
InChI Key MTYZZSLVCHLFQG-GHMZBOCLSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
1.35
ALogP
9
HBA
1
HBD
102.5
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 C18H20F3N7O2
MW 423.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 14 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.23 7.23 59.0 1
NCI-N87
CHEMBL614197
 IC50 5.92 5.92 1200.0 1
MOLT-4
CHEMBL614177
 IC50 5.81 5.81 1550.0 1
U-937
CHEMBL612794
 IC50 5.53 5.53 2930.0 1
DU-145
CHEMBL613508
 IC50 5.46 5.46 3430.0 1
SGC-7901
CHEMBL614909
 IC50 5.28 5.28 5250.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5370.0 1
HT-1080
CHEMBL614580
 IC50 5.26 5.26 5510.0 1
Huh-7
CHEMBL614039
 IC50 5.25 5.25 5670.0 1
Bel-7402
CHEMBL614279
 IC50 5.23 5.23 5900.0 1
A549
CHEMBL392
 IC50 5.2 5.2 6370.0 1
PANC-1
CHEMBL614139
 IC50 5.19 5.19 6420.0 1
HeLa
CHEMBL399
 IC50 5.08 5.08 8330.0 1
A-431
CHEMBL614069
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 59.0 nM 7.23 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
NCI-N87 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
MOLT-4 IC50 = 1550.0 nM 5.81 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 2930.0 nM 5.53 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 3430.0 nM 5.46 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
SGC-7901 IC50 = 5250.0 nM 5.28 Antiproliferative activity against human SGC7901 cells after 72 hrs by CCK8 assa... 27427973
MCF7 IC50 = 5370.0 nM 5.27 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
HT-1080 IC50 = 5510.0 nM 5.26 Antiproliferative activity against human HT1080 cells after 72 hrs by CCK8 assay 27427973
Huh-7 IC50 = 5670.0 nM 5.25 Antiproliferative activity against human HuH7 cells after 72 hrs by CCK8 assay 27427973
Bel-7402 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human Bel7402 cells after 72 hrs by CCK8 assa... 27427973
A549 IC50 = 6370.0 nM 5.2 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
PANC-1 IC50 = 6420.0 nM 5.19 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 8330.0 nM 5.08 Antiproliferative activity against human HeLa 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