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Compound Detail

CHEMBL5566352

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CC(C)c1cc(-c2cncn2C2CC2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566352
Phase Preclinical
Structure Type MOL
InChI Key CDVWSEQXFMRSLI-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.42
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O2
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.43

Activity Summary

Kd 6 meas. best 5.68
EC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 5.68 5.58 2100.0 2
Unchecked
CHEMBL612545
 Kd 5.18 5.17 6600.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 5.1 5.05 7900.0 2
A549
CHEMBL392
 EC50 4.32 4.32 48000.0 1
U-87 MG
CHEMBL614247
 EC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 2100.0 nM 5.68 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Heat shock protein HSP 90-alpha Kd = 3300.0 nM 5.48 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Unchecked Kd = 6600.0 nM 5.18 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Unchecked Kd = 7000.0 nM 5.16 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-beta Kd = 7900.0 nM 5.1 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
Heat shock protein HSP 90-beta Kd = 9900.0 nM 5.0 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
A549 EC50 = 48000.0 nM 4.32 Antiproliferative activity against human A549 cells incubated for 72 hrs by alam... 38788300
U-87 MG EC50 = 81000.0 nM 4.09 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