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Compound Detail

CHEMBL5562891

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COc1ccc(Cn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562891
Phase Preclinical
Structure Type MOL
InChI Key KXIIWOMODNECDD-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.14
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O3
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

Kd 6 meas. best 6.58
EC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 6.58 6.315 260.0 2
Unchecked
CHEMBL612545
 Kd 6.46 6.34 350.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 6.36 5.625 440.0 2
A549
CHEMBL392
 EC50 4.77 4.77 17000.0 1
U-87 MG
CHEMBL614247
 EC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 260.0 nM 6.58 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Unchecked Kd = 350.0 nM 6.46 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-beta Kd = 440.0 nM 6.36 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
Unchecked Kd = 600.0 nM 6.22 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-alpha Kd = 900.0 nM 6.05 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Heat shock protein HSP 90-beta Kd = 13000.0 nM 4.89 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
A549 EC50 = 17000.0 nM 4.77 Antiproliferative activity against human A549 cells incubated for 72 hrs by alam... 38788300
U-87 MG EC50 = 38000.0 nM 4.42 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