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Compound Detail

CHEMBL1363132

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O=C(O)C1Nc2c(I)cccc2C2C=CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1363132
Phase Preclinical
Structure Type MOL
InChI Key CNQHYGCDWZHJEN-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.1
MW (Da)
2.83
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H12INO2
MW 341.15
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.10

Activity Summary

IC50 4 meas. best 5.5
Ki 3 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock 70 kDa protein 1A
CHEMBL5460
 IC50 5.5 5.5 3130.0 1
Unchecked
CHEMBL612545
 Ki 5.35 5.2133 4500.0 3
Heat shock cognate 71 kDa protein
CHEMBL1275223
 IC50 4.85 4.85 14100.0 1
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 4.32 4.32 47800.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.15 4.15 71400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock 70 kDa protein 1A IC50 = 3130.0 nM 5.5 PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f... -
Unchecked Ki = 4500.0 nM 5.35 Binding affinity to Dengue virus 2 16681 recombinant NS5 N-terminal capping enzy... 37874947
Unchecked Ki = 7100.0 nM 5.15 Binding affinity to Yellow fever virus 17D recombinant NS5 N-terminal capping en... 37874947
Unchecked Ki = 7300.0 nM 5.14 Inhibition of Dengue virus Capping enzyme assessed as inhibition of protein guan... 37874947
Heat shock cognate 71 kDa protein IC50 = 14100.0 nM 4.85 PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ... -
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 47800.0 nM 4.32 PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 71400.0 nM 4.15 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -

Literature References

PubMed DOI Target Context # Activities
37874947 10.1021/acs.jmedchem.3c01277 Unchecked 3
31133533 10.1016/j.bmcl.2019.05.037 Unchecked 2
31133533 10.1016/j.bmcl.2019.05.037 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine