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Compound Detail

CHEMBL5574581

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COc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574581
Phase Preclinical
Structure Type MOL
InChI Key OCKCVMKASHLWDW-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.42
ALogP
6
HBA
2
HBD
75.5
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 C18H18N2O3S
MW 342.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.14

Activity Summary

Kd 6 meas. best 9.32
EC50 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 9.32 8.71 0.5 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 8.7 8.425 2.0 2
Unchecked
CHEMBL612545
 Kd 8.3 8.225 5.0 2
A549
CHEMBL392
 EC50 7.19 7.19 64.0 1
U-87 MG
CHEMBL614247
 EC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 0.48 nM 9.32 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Heat shock protein HSP 90-beta Kd = 2.0 nM 8.7 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
Unchecked Kd = 5.0 nM 8.3 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Unchecked Kd = 7.0 nM 8.15 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-beta Kd = 7.0 nM 8.15 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
Heat shock protein HSP 90-alpha Kd = 8.0 nM 8.1 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
A549 EC50 = 64.0 nM 7.19 Antiproliferative activity against human A549 cells incubated for 72 hrs by alam... 38788300
U-87 MG EC50 = 190.0 nM 6.72 Antiproliferative activity against human U87 cells incubated for 72 hrs by alama... 38788300

Literature References

PubMed DOI Target Context # Activities
38788300 10.1016/j.ejmech.2024.116505 Unchecked 6
38788300 10.1016/j.ejmech.2024.116505 Heat shock protein HSP 90-alpha 5
38788300 10.1016/j.ejmech.2024.116505 Heat shock protein HSP 90-beta 5
38788300 10.1016/j.ejmech.2024.116505 A549 1
38788300 10.1016/j.ejmech.2024.116505 U-87 MG 1

Data from ChEMBL 36 via Core Engine