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Compound Detail

CHEMBL5570148

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Cc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570148
Phase Preclinical
Structure Type MOL
InChI Key OTIGKMXGJJEDJY-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.38
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O2
MW 308.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.14

Activity Summary

Kd 6 meas. best 6.19
EC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 6.19 6.02 640.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 5.77 5.565 1700.0 2
Unchecked
CHEMBL612545
 Kd 5.68 5.56 2100.0 2
A549
CHEMBL392
 EC50 4.96 4.96 11000.0 1
U-87 MG
CHEMBL614247
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 640.0 nM 6.19 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Heat shock protein HSP 90-alpha Kd = 1400.0 nM 5.85 Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e... 38788300
Heat shock protein HSP 90-beta Kd = 1700.0 nM 5.77 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
Unchecked Kd = 2100.0 nM 5.68 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Unchecked Kd = 3600.0 nM 5.44 Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed... 38788300
Heat shock protein HSP 90-beta Kd = 4400.0 nM 5.36 Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex... 38788300
A549 EC50 = 11000.0 nM 4.96 Antiproliferative activity against human A549 cells incubated for 72 hrs by alam... 38788300
U-87 MG EC50 = 44000.0 nM 4.36 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