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Compound Detail

CHEMBL5559204

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N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NC6CN(CCCF)C6)cc5)CC4)nn3)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559204
Phase Preclinical
Structure Type MOL
InChI Key YYSOVURNYFNXBO-OZIXAUCHSA-N
6
Targets
8
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

660.2
MW (Da)
6.04
ALogP
8
HBA
2
HBD
106.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43ClFN7O2
MW 660.24
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 8.04
Kd 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 8.04 7.4 9.2 2
Androgen receptor
CHEMBL3072
 Kd 6.23 6.23 590.0 1
Androgen receptor
CHEMBL1871
 Kd 5.87 5.87 1340.0 1
HEK293
CHEMBL614818
 IC50 5.7 5.7 1980.0 1
LNCaP
CHEMBL612518
 IC50 5.68 5.68 2070.0 1
CWR22R
CHEMBL612657
 IC50 5.31 5.31 4870.0 1
Unchecked
CHEMBL612545
 IC50 4.88 4.88 13310.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 65.0 nM Rattus norvegicus
T1/2 13.9 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 9.22 nM 8.04 Binding affinity to human androgen receptor transfected in HEK293 cell membrane ... 38626524
Androgen receptor IC50 = 172.85 nM 6.76 Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T... 38626524
Androgen receptor Kd = 590.0 nM 6.23 Binding affinity to GST/His-tagged recombinant rat androgen receptor (606 to 902... 38626524
Androgen receptor Kd = 1340.0 nM 5.87 Binding affinity to androgen receptor N-terminal domain (unknown origin) assesse... 38626524
HEK293 IC50 = 1980.0 nM 5.7 Antiproliferative activity against HEK293 cells transfected with androgen recept... 38626524
LNCaP IC50 = 2070.0 nM 5.68 Antiproliferative activity against human LNCaP cells assessed as reduction in ce... 38626524
CWR22R IC50 = 4870.0 nM 5.31 Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... 38626524
Unchecked IC50 = 13310.0 nM 4.88 Cytotoxicity against HEK293T cells assessed as inhibition of cell growth 38626524

Literature References

PubMed DOI Target Context # Activities
38626524 10.1016/j.ejmech.2024.116400 Androgen receptor 17
38626524 10.1016/j.ejmech.2024.116400 CWR22R 5
38626524 10.1016/j.ejmech.2024.116400 ADMET 5
38626524 10.1016/j.ejmech.2024.116400 LNCaP 3
38626524 10.1016/j.ejmech.2024.116400 Unchecked 3
38626524 10.1016/j.ejmech.2024.116400 HEK293 1
38626524 10.1016/j.ejmech.2024.116400 Estrogen receptor 1
38626524 10.1016/j.ejmech.2024.116400 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine