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Compound Detail

CHEMBL440980

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O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440980
Phase Preclinical
Structure Type MOL
InChI Key ISVCAFNMNCASTQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.2
MW (Da)
4.18
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10F8N2O
MW 374.23
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

EC50 1 meas. best 9.7
Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 9.7 9.7 0.2 1
Androgen receptor
CHEMBL1871
 Ki 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.2 nM 9.7 Agonist activity at human AR 17267219
Androgen receptor Ki = 1.7 nM 8.77 Binding affinity to human AR 17267219

Literature References

PubMed DOI Target Context # Activities
17267219 10.1016/j.bmcl.2007.01.001 Androgen receptor 5
17267219 10.1016/j.bmcl.2007.01.001 Unchecked 4

Data from ChEMBL 36 via Core Engine