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Compound Detail

CHEMBL4528366

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Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(Nc3cccc(N4CCOCC4)c3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4528366
Phase Preclinical
Structure Type MOL
InChI Key YYCQYCKNODHRJX-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
3.56
ALogP
9
HBA
2
HBD
101.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F3N7O2
MW 501.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 14 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.93 6.93 118.0 1
DU-145
CHEMBL613508
 IC50 6.0 6.0 990.0 1
PC-3
CHEMBL390
 IC50 5.66 5.66 2210.0 1
MOLT-4
CHEMBL614177
 IC50 5.39 5.39 4070.0 1
HL-60
CHEMBL383
 IC50 5.36 5.36 4340.0 1
A549
CHEMBL392
 IC50 5.34 5.34 4570.0 1
NCI-N87
CHEMBL614197
 IC50 5.33 5.33 4660.0 1
SK-BR-3
CHEMBL613834
 IC50 5.18 5.18 6530.0 1
MDA-MB-231
CHEMBL400
 IC50 5.14 5.14 7280.0 1
PANC-1
CHEMBL614139
 IC50 5.07 5.07 8520.0 1
U-937
CHEMBL612794
 IC50 4.98 4.98 10400.0 1
A-431
CHEMBL614069
 IC50 4.94 4.94 11500.0 1
K562
CHEMBL385
 IC50 4.83 4.83 14900.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 118.0 nM 6.93 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
DU-145 IC50 = 990.0 nM 6.0 Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay 27427973
PC-3 IC50 = 2210.0 nM 5.66 Antiproliferative activity against human PC3 cells after 72 hrs by CCK8 assay 27427973
MOLT-4 IC50 = 4070.0 nM 5.39 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
HL-60 IC50 = 4340.0 nM 5.36 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 4570.0 nM 5.34 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
NCI-N87 IC50 = 4660.0 nM 5.33 Antiproliferative activity against human NCI-N87 cells after 72 hrs by CCK8 assa... 27427973
SK-BR-3 IC50 = 6530.0 nM 5.18 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
MDA-MB-231 IC50 = 7280.0 nM 5.14 Antiproliferative activity against human MDA-MB-231 cells by WST8 assay 27427973
PANC-1 IC50 = 8520.0 nM 5.07 Antiproliferative activity against human PANC1 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 10400.0 nM 4.98 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
A-431 IC50 = 11500.0 nM 4.94 Antiproliferative activity against human A431 cells after 72 hrs by CCK8 assay 27427973
K562 IC50 = 14900.0 nM 4.83 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 16500.0 nM 4.78 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973

Literature References

PubMed DOI Target Context # Activities
27427973 10.1021/acs.jmedchem.6b00235 Unchecked 1
27427973 10.1021/acs.jmedchem.6b00235 K562 1
27427973 10.1021/acs.jmedchem.6b00235 MOLT-4 1
27427973 10.1021/acs.jmedchem.6b00235 MCF7 1
27427973 10.1021/acs.jmedchem.6b00235 SK-BR-3 1
27427973 10.1021/acs.jmedchem.6b00235 DU-145 1
27427973 10.1021/acs.jmedchem.6b00235 U-937 1
27427973 10.1021/acs.jmedchem.6b00235 NCI-N87 1
27427973 10.1021/acs.jmedchem.6b00235 BGC-823 1
27427973 10.1021/acs.jmedchem.6b00235 A-431 1
27427973 10.1021/acs.jmedchem.6b00235 A549 1
27427973 10.1021/acs.jmedchem.6b00235 PANC-1 1
27427973 10.1021/acs.jmedchem.6b00235 HeLa 1
27427973 10.1021/acs.jmedchem.6b00235 HL-60 1
27427973 10.1021/acs.jmedchem.6b00235 MDA-MB-231 1
27427973 10.1021/acs.jmedchem.6b00235 PC-3 1

Data from ChEMBL 36 via Core Engine