Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4572299

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(CSc1ccccc1C(F)(F)F)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572299
Phase Preclinical
Structure Type MOL
InChI Key MQZLJJILMXVQFR-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

522.4
MW (Da)
5.66
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F9N2O4S
MW 522.35
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 IC50 6.61 6.61 245.0 1
LNCaP
CHEMBL612518
 IC50 6.14 6.11 719.0 2
CWR22R
CHEMBL612657
 IC50 5.9 5.895 1269.0 2
DU-145
CHEMBL613508
 IC50 5.63 5.625 2364.0 2
VCaP
CHEMBL4296508
 IC50 5.61 5.585 2433.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 245.0 nM 6.61 Antagonist activity at rat androgen receptor fused with DNA-binding domain of GA... 27131065
LNCaP IC50 = 719.0 nM 6.14 Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... 27131065
LNCaP IC50 = 828.0 nM 6.08 Antiproliferative activity against human LNCAP cells assessed as relative inhibi... 27131065
CWR22R IC50 = 1269.0 nM 5.9 Antiproliferative activity against human 22Rv1 cells assessed as relative inhibi... 27131065
CWR22R IC50 = 1277.0 nM 5.89 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 27131065
DU-145 IC50 = 2364.0 nM 5.63 Antiproliferative activity against human DU145 cells assessed as relative inhibi... 27131065
DU-145 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human DU145 cells after 96 hrs by propidium i... 27131065
VCaP IC50 = 2433.0 nM 5.61 Antiproliferative activity against human VCaP cells assessed as relative inhibit... 27131065
VCaP IC50 = 2778.0 nM 5.56 Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... 27131065

Literature References

PubMed DOI Target Context # Activities
27131065 10.1016/j.ejmech.2016.04.052 CWR22R 4
27131065 10.1016/j.ejmech.2016.04.052 DU-145 4
27131065 10.1016/j.ejmech.2016.04.052 LNCaP 4
27131065 10.1016/j.ejmech.2016.04.052 VCaP 4
27131065 10.1016/j.ejmech.2016.04.052 Androgen receptor 3
27131065 10.1016/j.ejmech.2016.04.052 No relevant target 2

Data from ChEMBL 36 via Core Engine