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Compound Detail

CHEMBL5266426

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O=C1Nc2c(C(F)(F)F)cccc2[C@@]1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266426
Phase Preclinical
Structure Type MOL
InChI Key ZFSRXAHDJSCEDS-HXUWFJFHSA-N
24
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
5.60
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13F6NO3
MW 453.34
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.31

Activity Summary

IC50 29 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.47 7.47 34.0 1
Hs-578T
CHEMBL614645
 IC50 7.47 7.47 34.0 1
BT-474
CHEMBL614529
 IC50 7.47 7.47 34.0 1
ZR-75-1
CHEMBL614393
 IC50 7.47 7.47 34.0 1
Caov-3 cell line
CHEMBL614379
 IC50 7.47 7.47 34.0 1
T47D
CHEMBL614361
 IC50 7.47 7.47 34.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.47 7.47 34.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.47 7.47 34.0 1
OVCAR-3
CHEMBL614213
 IC50 7.47 7.47 34.0 1
BT-20
CHEMBL613870
 IC50 7.47 7.47 34.0 1
Unchecked
CHEMBL612545
 IC50 7.47 6.6167 34.0 6
PC-3
CHEMBL390
 IC50 7.47 7.47 34.0 1
MCF7
CHEMBL387
 IC50 7.47 7.47 34.0 1
4T1
CHEMBL612589
 IC50 4.91 4.91 12400.0 1
MDA-MB-436
CHEMBL4296465
 IC50 4.91 4.91 12400.0 1
IGROV-1
CHEMBL613984
 IC50 4.91 4.91 12400.0 1
BT-549
CHEMBL614072
 IC50 4.91 4.91 12400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.91 4.91 12400.0 1
HepG2
CHEMBL395
 IC50 4.91 4.91 12400.0 1
HCT-116
CHEMBL394
 IC50 4.91 4.91 12400.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12400.0 1
K562
CHEMBL385
 IC50 4.91 4.91 12400.0 1
HCC1806
CHEMBL1075457
 IC50 4.91 4.91 12400.0 1
HOS
CHEMBL614736
 IC50 4.91 4.91 12400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 34.0 nM 7.47 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 35814932
Unchecked IC50 = 34.0 nM 7.47 Anticancer activity against human MYS cells assessed as cell growth inhibition i... 35814932
Unchecked IC50 = 34.0 nM 7.47 Anticancer activity against human TDG cells assessed as cell growth inhibition i... 35814932
Unchecked IC50 = 34.0 nM 7.47 Anticancer activity against human MDG cells assessed as cell growth inhibition i... 35814932
HL-60 IC50 = 34.0 nM 7.47 Anticancer activity against human HL-60 cells assessed as cell growth inhibition... 35814932
Unchecked IC50 = 34.0 nM 7.47 Anticancer activity against human PEO4 cells assessed as cell growth inhibition ... 35814932
OVCAR-3 IC50 = 34.0 nM 7.47 Anticancer activity against human OVCAR-3 cells assessed as cell growth inhibiti... 35814932
PC-3 IC50 = 34.0 nM 7.47 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 35814932
BT-474 IC50 = 34.0 nM 7.47 Anticancer activity against human BT-474 cells assessed as cell growth inhibitio... 35814932
Caov-3 cell line IC50 = 34.0 nM 7.47 Anticancer activity against human Caov-3 cells assessed as cell growth inhibitio... 35814932
BT-20 IC50 = 34.0 nM 7.47 Anticancer activity against human BT-20 cells assessed as cell growth inhibition... 35814932
MDA-MB-468 IC50 = 34.0 nM 7.47 Anticancer activity against human MDA-MB-468 cells assessed as cell growth inhib... 35814932
MDA-MB-453 IC50 = 34.0 nM 7.47 Anticancer activity against human MDA-MB-453 cells assessed as cell growth inhib... 35814932
Hs-578T IC50 = 34.0 nM 7.47 Anticancer activity against human Hs-578T cells assessed as cell growth inhibiti... 35814932
T47D IC50 = 34.0 nM 7.47 Anticancer activity against human T47D cells assessed as cell growth inhibition ... 35814932
ZR-75-1 IC50 = 34.0 nM 7.47 Anticancer activity against human ZR-75-1 cells assessed as cell growth inhibiti... 35814932
K562 IC50 = 12400.0 nM 4.91 Anticancer activity against human K562 cells assessed as cell growth inhibition ... 35814932
HOS IC50 = 12400.0 nM 4.91 Anticancer activity against human HOS cells assessed as cell growth inhibition i... 35814932
4T1 IC50 = 12400.0 nM 4.91 Anticancer activity against mouse 4T1 cells assessed as cell growth inhibition i... 35814932
HepG2 IC50 = 12400.0 nM 4.91 Anticancer activity against human HepG2 cells assessed as cell growth inhibition... 35814932

Literature References

PubMed DOI Target Context # Activities
35814932 10.1039/d2md00110a Unchecked 6
35814932 10.1039/d2md00110a PC-3 1
35814932 10.1039/d2md00110a K562 1
35814932 10.1039/d2md00110a HepG2 1
35814932 10.1039/d2md00110a HCT-116 1
35814932 10.1039/d2md00110a MDA-MB-436 1
35814932 10.1039/d2md00110a HCC1806 1
35814932 10.1039/d2md00110a A549 1
35814932 10.1039/d2md00110a IGROV-1 1
35814932 10.1039/d2md00110a BT-549 1
35814932 10.1039/d2md00110a OVCAR-3 1
35814932 10.1039/d2md00110a T47D 1
35814932 10.1039/d2md00110a ZR-75-1 1
35814932 10.1039/d2md00110a BT-474 1
35814932 10.1039/d2md00110a Caov-3 cell line 1
35814932 10.1039/d2md00110a BT-20 1
35814932 10.1039/d2md00110a MDA-MB-468 1
35814932 10.1039/d2md00110a MDA-MB-453 1
35814932 10.1039/d2md00110a Hs-578T 1
35814932 10.1039/d2md00110a MDA-MB-231 1

Data from ChEMBL 36 via Core Engine