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Compound Detail

CHEMBL4474770

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CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474770
Phase Preclinical
Structure Type MOL
InChI Key MFZKTINXWPQHBG-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.81
ALogP
4
HBA
1
HBD
66.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3
MW 322.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.71

Activity Summary

Kd 7 meas. best 6.75
IC50 5 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 6.75 5.885 180.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 6.75 5.885 180.0 2
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 6.75 6.75 180.0 3
Endoplasmin
CHEMBL1075323
 Kd 5.07 5.07 8480.0 2
Endoplasmin
CHEMBL4748
 IC50 5.07 5.07 8480.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 5.02 5.02 9550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 180.0 nM 6.75 Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluor... 33428418
Heat shock protein HSP 90-beta IC50 = 180.0 nM 6.75 Inhibition of HSP90beta (unknown origin) incubated for 24 hrs by fluorescence po... 37619298
Heat shock protein HSP 90-beta Kd = 180.0 nM 6.75 Displacement of FITC-geldanamycin from HSP90beta (unknown origin) after 24 hrs b... 31663736
Heat shock protein HSP 90-beta Kd = 180.0 nM 6.75 Binding affinity to HSP90-beta (unknown origin) 33428418
Heat shock protein HSP 90-beta Kd = 180.0 nM 6.75 Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant... 39256986
Endoplasmin IC50 = 8480.0 nM 5.07 Inhibition of FITC-GDA binding to dog GRP94 incubated for 2 hrs by fluorescence ... 33428418
Endoplasmin Kd = 8480.0 nM 5.07 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 31663736
Endoplasmin Kd = 8480.0 nM 5.07 Binding affinity to GRP94 (unknown origin) assessed as dissociation constant by ... 39256986
Heat shock protein HSP 90-beta IC50 = 9550.0 nM 5.02 Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluore... 33428418
Heat shock protein HSP 90-alpha IC50 = 9550.0 nM 5.02 Inhibition of 6His-tagged human HSP90alpha N-terminal domain (1 to 223 residues)... 37619298
Heat shock protein HSP 90-alpha Kd = 9550.0 nM 5.02 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 31663736
Heat shock protein HSP 90-alpha Kd = 9550.0 nM 5.02 Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constan... 39256986

Literature References

PubMed DOI Target Context # Activities
33428418 10.1021/acs.jmedchem.0c01700 Heat shock protein HSP 90-beta 2
31663736 10.1021/acs.jmedchem.9b00940 Heat shock protein HSP 90-alpha 1
31663736 10.1021/acs.jmedchem.9b00940 Heat shock protein HSP 90-beta 1
31663736 10.1021/acs.jmedchem.9b00940 Endoplasmin 1
33428418 10.1021/acs.jmedchem.0c01700 Heat shock protein HSP 90-alpha 1
33428418 10.1021/acs.jmedchem.0c01700 Endoplasmin 1
39256986 10.1021/acs.jmedchem.4c00966 Heat shock protein HSP 90-alpha 1
39256986 10.1021/acs.jmedchem.4c00966 Endoplasmin 1
39256986 10.1021/acs.jmedchem.4c00966 Heat shock protein HSP 90-beta 1
37619298 10.1016/j.ejmech.2023.115690 Heat shock protein HSP 90-alpha 1
37619298 10.1016/j.ejmech.2023.115690 Heat shock protein HSP 90-beta 1

Data from ChEMBL 36 via Core Engine