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Compound Detail

CHEMBL5569309

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Cc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569309
Phase Preclinical
Structure Type MOL
InChI Key QYHRZIQZKYOZPD-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.72
ALogP
5
HBA
2
HBD
66.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O2S
MW 326.42
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

Kd 6 meas. best 9.0
EC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 9.0 8.85 1.0 2
Unchecked
CHEMBL612545
 Kd 8.7 8.61 2.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 8.52 8.46 3.0 2
A549
CHEMBL392
 EC50 7.16 7.16 69.0 1
U-87 MG
CHEMBL614247
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 0.99 nM 9.0 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Unchecked Kd = 2.0 nM 8.7 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-alpha Kd = 2.0 nM 8.7 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Unchecked Kd = 3.0 nM 8.52 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-beta Kd = 3.0 nM 8.52 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
Heat shock protein HSP 90-beta Kd = 4.0 nM 8.4 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
A549 EC50 = 69.0 nM 7.16 Antiproliferative activity against human A549 cells incubated for 72 hrs by alam... 38788300
U-87 MG EC50 = 110.0 nM 6.96 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