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Compound Detail

CHEMBL5201101

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N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201101
Phase Preclinical
Structure Type MOL
InChI Key NASZVFZPSYLRIT-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
3.11
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClFN5O
MW 355.76
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.93

Activity Summary

IC50 9 meas. best 7.35
Kd 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.35 6.22 45.0 3
Androgen receptor
CHEMBL1871
 IC50 7.16 6.682 69.0 5
LNCaP
CHEMBL612518
 IC50 5.21 5.21 6230.0 1
Androgen receptor
CHEMBL1871
 Kd 4.69 4.69 20480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 45.0 nM 7.35 Antagonist activity at androgen receptor T878G mutant (unknown origin) expressed... 36154033
Androgen receptor IC50 = 69.0 nM 7.16 Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-... 36154033
Androgen receptor IC50 = 170.0 nM 6.77 Antagonist activity at androgen receptor F877L mutant in human PC-3 cells assess... 36154033
Androgen receptor IC50 = 270.0 nM 6.57 Antagonist activity at androgen receptor F877L/T877A dual mutant (unknown origin... 36154033
Androgen receptor IC50 = 270.0 nM 6.57 Antagonist activity at androgen receptor F876L/T877A mutant in human PC-3 cells ... 36154033
Androgen receptor IC50 = 460.0 nM 6.34 Antagonist activity at androgen receptor F877L mutant (unknown origin) expressed... 36154033
Unchecked IC50 = 890.0 nM 6.05 Inhibition of PSA secretion in human LNCaP ARR2PB-eGFP cells measured after 3 da... 36154033
Unchecked IC50 = 5540.0 nM 5.26 Antagonist activity at mineralocorticoid receptor (unknown origin) transfected i... 36154033
LNCaP IC50 = 6230.0 nM 5.21 Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat... 36154033
Androgen receptor Kd = 20480.0 nM 4.69 Binding affinity to full length androgen receptor (unknown origin) assessed as d... 36154033

Literature References

PubMed DOI Target Context # Activities
36154033 10.1021/acs.jmedchem.2c00912 Androgen receptor 11
36154033 10.1021/acs.jmedchem.2c00912 Unchecked 4
36154033 10.1021/acs.jmedchem.2c00912 LNCaP 3
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
36154033 10.1021/acs.jmedchem.2c00912 ADMET 1

Data from ChEMBL 36 via Core Engine