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Compound Detail

CHEMBL5203294

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N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203294
Phase Preclinical
Structure Type MOL
InChI Key TUMXUWXQSGSEJW-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
3.48
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F4N5O
MW 389.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.58

Activity Summary

IC50 9 meas. best 6.85
Kd 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.85 6.102 140.0 5
Unchecked
CHEMBL612545
 IC50 6.51 5.6867 310.0 3
Androgen receptor
CHEMBL1871
 Kd 5.05 5.05 8990.0 1
LNCaP
CHEMBL612518
 IC50 5.05 5.05 8840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 140.0 nM 6.85 Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-... 36154033
Unchecked IC50 = 310.0 nM 6.51 Antagonist activity at androgen receptor T878G mutant (unknown origin) expressed... 36154033
Androgen receptor IC50 = 1120.0 nM 5.95 Antagonist activity at androgen receptor F877L/T877A dual mutant (unknown origin... 36154033
Androgen receptor IC50 = 1120.0 nM 5.95 Antagonist activity at androgen receptor F876L/T877A mutant in human PC-3 cells ... 36154033
Androgen receptor IC50 = 1310.0 nM 5.88 Antagonist activity at androgen receptor F877L mutant (unknown origin) expressed... 36154033
Androgen receptor IC50 = 1310.0 nM 5.88 Antagonist activity at androgen receptor F877L mutant in human PC-3 cells assess... 36154033
Unchecked IC50 = 1750.0 nM 5.76 Inhibition of PSA secretion in human LNCaP ARR2PB-eGFP cells measured after 3 da... 36154033
LNCaP IC50 = 8840.0 nM 5.05 Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat... 36154033
Androgen receptor Kd = 8990.0 nM 5.05 Binding affinity to full length androgen receptor (unknown origin) assessed as d... 36154033
Unchecked IC50 = 16320.0 nM 4.79 Antagonist activity at mineralocorticoid receptor (unknown origin) transfected i... 36154033

Literature References

PubMed DOI Target Context # Activities
36154033 10.1021/acs.jmedchem.2c00912 Androgen receptor 10
36154033 10.1021/acs.jmedchem.2c00912 Unchecked 4
36154033 10.1021/acs.jmedchem.2c00912 LNCaP 1
36154033 10.1021/acs.jmedchem.2c00912 GES1 1
36154033 10.1021/acs.jmedchem.2c00912 Mineralocorticoid receptor 1
36154033 10.1021/acs.jmedchem.2c00912 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine