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Compound Detail

CHEMBL4575186

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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 CHEMBL4575186
Phase Preclinical
Structure Type MOL
InChI Key YBSONZDEWIPQTP-HZPDHXFCSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
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 10 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.21 7.21 61.0 1
MOLT-4
CHEMBL614177
 IC50 5.71 5.71 1960.0 1
U-937
CHEMBL612794
 IC50 5.47 5.47 3380.0 1
SK-BR-3
CHEMBL613834
 IC50 5.46 5.46 3470.0 1
K562
CHEMBL385
 IC50 5.2 5.2 6340.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6400.0 1
BGC-823
CHEMBL614526
 IC50 5.18 5.18 6590.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7470.0 1
HeLa
CHEMBL399
 IC50 5.12 5.12 7530.0 1
DU-145
CHEMBL613508
 IC50 4.82 4.82 15030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 61.0 nM 7.21 Inhibition of PI3K p110alpha/p85 (unknown origin) using PIP2/ATP as substrate af... 27427973
MOLT-4 IC50 = 1960.0 nM 5.71 Antiproliferative activity against human MOLT4 cells after 72 hrs by CCK8 assay 27427973
U-937 IC50 = 3380.0 nM 5.47 Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay 27427973
SK-BR-3 IC50 = 3470.0 nM 5.46 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by CCK8 assa... 27427973
K562 IC50 = 6340.0 nM 5.2 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27427973
A549 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 27427973
BGC-823 IC50 = 6590.0 nM 5.18 Antiproliferative activity against human BGC823 cells after 72 hrs by CCK8 assay 27427973
MCF7 IC50 = 7470.0 nM 5.13 Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 assay 27427973
HeLa IC50 = 7530.0 nM 5.12 Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay 27427973
DU-145 IC50 = 15030.0 nM 4.82 Antiproliferative activity against human DU145 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