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Compound Detail

CHEMBL3260480

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O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260480
Phase Preclinical
Structure Type MOL
InChI Key OLFHSOXJKHUDGA-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.20
ALogP
4
HBA
2
HBD
65.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N2O3
MW 370.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

Kd 4 meas. best 6.7
IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.42 7.42 38.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 6.7 6.7 200.0 1
Endoplasmin
CHEMBL1075323
 Kd 6.5 6.5 320.0 1
Heat shock protein 75 kDa, mitochondrial
CHEMBL1075132
 Kd 6.38 6.38 420.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 6.33 6.33 470.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.g-1 Homo sapiens
CL 25.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 38.0 nM 7.42 Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculo... 24751441
Heat shock protein HSP 90-alpha Kd = 200.0 nM 6.7 Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constan... 37307624
Endoplasmin Kd = 320.0 nM 6.5 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 HSP 90-beta Kd = 470.0 nM 6.33 Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant... 37307624

Literature References

PubMed DOI Target Context # Activities
24751441 10.1016/j.bmcl.2014.03.100 Liver microsome 2
24751441 10.1016/j.bmcl.2014.03.100 Cytochrome P450 2C19 2
24751441 10.1016/j.bmcl.2014.03.100 NON-PROTEIN TARGET 2
24751441 10.1016/j.bmcl.2014.03.100 Heat shock protein HSP 90-alpha 1
24751441 10.1016/j.bmcl.2014.03.100 Cytochrome P450 2D6 1
24751441 10.1016/j.bmcl.2014.03.100 Cytochrome P450 2C9 1
24751441 10.1016/j.bmcl.2014.03.100 Cytochrome P450 1A2 1
24751441 10.1016/j.bmcl.2014.03.100 HCT-116 1
24751441 10.1016/j.bmcl.2014.03.100 A549 1
24751441 10.1016/j.bmcl.2014.03.100 No relevant target 1
24751441 10.1016/j.bmcl.2014.03.100 Cytochrome P450 3A4 1
37307624 10.1016/j.ejmech.2023.115531 Heat shock protein 75 kDa, mitochondrial 1
37307624 10.1016/j.ejmech.2023.115531 Endoplasmin 1
37307624 10.1016/j.ejmech.2023.115531 Heat shock protein HSP 90-alpha 1
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