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Compound Detail

CHEMBL1887153

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Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1887153
Phase Preclinical
Structure Type MOL
InChI Key UHAFECCQQNERJC-VULFUBBASA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.87
ALogP
5
HBA
3
HBD
91.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O4
MW 418.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

EC50 16 meas. best 6.27
IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.27 5.7629 540.0 7
BJ
CHEMBL614358
 EC50 6.27 5.5 533.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.1 6.1 788.0 1
HEK293
CHEMBL614818
 IC50 5.93 5.93 1161.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.91 5.91 1243.0 1
Unchecked
CHEMBL612545
 IC50 5.78 5.78 1666.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.73 5.73 1872.0 1
Streptococcus
CHEMBL612313
 EC50 5.27 5.27 5319.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.25 5.25 5660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 533.0 nM 6.27 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
ATP-dependent molecular chaperone HSP82 EC50 = 788.0 nM 6.1 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 928.0 nM 6.03 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 976.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 979.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
HEK293 IC50 = 1161.0 nM 5.93 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Heat shock factor protein 1 EC50 = 1243.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 1666.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Streptococcus sp. 'group A' EC50 = 1872.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 2583.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 3173.0 nM 5.5 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 4876.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus EC50 = 5319.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 5660.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 6176.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
BJ EC50 = 7232.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 9952.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine