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Compound Detail

CHEMBL4513510

ASP-9521
Phase I
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Phase I
COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513510
Name ASP-9521
Phase Phase I
Structure Type MOL
InChI Key OXSCPDKUZWPWFR-UHFFFAOYSA-N

Known Names

ASP 9521 Asp-9521 Asp9521
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
3
Known Names
1
Indications

Molecular Properties

330.4
MW (Da)
3.19
ALogP
3
HBA
2
HBD
65.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C19H26N2O3
MW 330.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.63

Indications

Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 8.0 7.148 10.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 10.0 nM 8.0 Inhibition of human AKR1C3 37428858
Aldo-keto reductase family 1 member C3 IC50 = 44.0 nM 7.36 Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli B... 38364714
Aldo-keto reductase family 1 member C3 IC50 = 120.0 nM 6.92 Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measur... 30836001
Aldo-keto reductase family 1 member C3 IC50 = 120.0 nM 6.92 Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 asse... 35447434
Aldo-keto reductase family 1 member C3 IC50 = 290.0 nM 6.54 Inhibition of human AKR1C3 using 4-AD as substrate in presence of NADPH 32463235

Literature References

PubMed DOI Target Context # Activities
32463235 10.1021/acs.jmedchem.9b02138 Androgen receptor 2
38364714 10.1016/j.ejmech.2024.116193 CWR22R 2
38364714 10.1016/j.ejmech.2024.116193 No relevant target 2
30836001 10.1021/acs.jmedchem.9b00090 Aldo-keto reductase family 1 member C3 1
32463235 10.1021/acs.jmedchem.9b02138 Aldo-keto reductase family 1 member C3 1
35447434 10.1016/j.ejmech.2022.114366 CWR22R 1
35447434 10.1016/j.ejmech.2022.114366 Aldo-keto reductase family 1 member C3 1
35447434 10.1016/j.ejmech.2022.114366 Aldo-keto reductase family 1 member C2 1
37428858 10.1021/acs.jmedchem.3c00732 Aldo-keto reductase family 1 member C3 1
38364714 10.1016/j.ejmech.2024.116193 Aldo-keto reductase family 1 member C3 1
38364714 10.1016/j.ejmech.2024.116193 Aldo-keto reductase family 1 member C2 1

Data from ChEMBL 36 via Core Engine