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Compound Detail

CHEMBL3576888

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O=C(c1nc(-c2c[nH]c3cc(I)ccc23)c[nH]1)c1c[nH]c2cc(I)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3576888
Phase Preclinical
Structure Type MOL
InChI Key BHLBUSBPPSMIQW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

578.1
MW (Da)
5.48
ALogP
2
HBA
3
HBD
77.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12I2N4O
MW 578.15
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.3 nM 8.48 Inhibition of recombinant his-tagged methicillin-resistant Staphylococcus aureus... 25372480

Literature References

PubMed DOI Target Context # Activities
25372480 10.1021/np500755v Pyruvate kinase PKLR 2
25372480 10.1021/np500755v Pyruvate kinase PKM 2
25372480 10.1021/np500755v Unchecked 1

Data from ChEMBL 36 via Core Engine