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Compound Detail

CHEMBL5631777

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O=C(c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631777
Phase Preclinical
Structure Type MOL
InChI Key ZSIJGECRTRIUKW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.41
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O4
MW 400.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.34

Activity Summary

Kd 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endoplasmin
CHEMBL1075323
 Kd 6.4 6.37 400.0 2
Heat shock protein 75 kDa, mitochondrial
CHEMBL1075132
 Kd 6.38 6.37 420.0 2
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 6.35 6.35 450.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endoplasmin Kd = 400.0 nM 6.4 Binding affinity to GRP94 (unknown origin) assessed as dissociation constant inc... 37307624
Heat shock protein 75 kDa, mitochondrial Kd = 420.0 nM 6.38 Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant inc... 37307624
Heat shock protein 75 kDa, mitochondrial Kd = 440.0 nM 6.36 Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant 37307624
Heat shock protein HSP 90-alpha Kd = 450.0 nM 6.35 Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constan... 37307624
Heat shock protein HSP 90-alpha Kd = 450.0 nM 6.35 Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constan... 37307624
Endoplasmin Kd = 460.0 nM 6.34 Binding affinity to GRP94 (unknown origin) assessed as dissociation constant 37307624
Heat shock protein HSP 90-beta Kd = 1000.0 nM 6.0 Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant 37307624

Literature References

PubMed DOI Target Context # Activities
37307624 10.1016/j.ejmech.2023.115531 Heat shock protein 75 kDa, mitochondrial 2
37307624 10.1016/j.ejmech.2023.115531 Endoplasmin 2
37307624 10.1016/j.ejmech.2023.115531 Heat shock protein HSP 90-alpha 2
37307624 10.1016/j.ejmech.2023.115531 Heat shock protein HSP 90-beta 1
37307624 10.1016/j.ejmech.2023.115531 Unchecked 1

Data from ChEMBL 36 via Core Engine