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Compound Detail

CHEMBL4099982

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O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099982
Phase Preclinical
Structure Type MOL
InChI Key GCBDRSHBUPFMHP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

590.5
MW (Da)
4.87
ALogP
8
HBA
0
HBD
99.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F6N6O4
MW 590.53
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -1.11

Activity Summary

EC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 EC50 4.91 4.91 12200.0 1
DU-145
CHEMBL613508
 EC50 4.12 4.12 76500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP EC50 = 12200.0 nM 4.91 Cytotoxicity against human LNCAP cells after 24 hrs by MTT assay 28363155
DU-145 EC50 = 76500.0 nM 4.12 Cytotoxicity against human DU145 cells after 24 hrs by MTT assay 28363155

Literature References

PubMed DOI Target Context # Activities
28363155 10.1016/j.ejmech.2017.03.036 Rattus norvegicus 5
28363155 10.1016/j.ejmech.2017.03.036 LNCaP 1
28363155 10.1016/j.ejmech.2017.03.036 Androgen receptor 1
28363155 10.1016/j.ejmech.2017.03.036 PC-3 1
28363155 10.1016/j.ejmech.2017.03.036 DU-145 1
28363155 10.1016/j.ejmech.2017.03.036 Alpha-1A adrenergic receptor 1
28363155 10.1016/j.ejmech.2017.03.036 Mus musculus 1

Data from ChEMBL 36 via Core Engine