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Compound Detail

CHEMBL2029363

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COc1ccc(/C=C/C(=O)c2cccc(I)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029363
Phase Preclinical
Structure Type MOL
InChI Key KGQYENFXOZQJMC-JXMROGBWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.2
MW (Da)
4.20
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13IO2
MW 364.18
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.64

Activity Summary

EC50 3 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 EC50 4.87 4.87 13400.0 1
C6
CHEMBL614657
 EC50 4.84 4.84 14600.0 1
U-251
CHEMBL615022
 EC50 4.67 4.67 21400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG EC50 = 13400.0 nM 4.87 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780
C6 EC50 = 14600.0 nM 4.84 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-251 EC50 = 21400.0 nM 4.67 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780

Literature References

PubMed DOI Target Context # Activities
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 4
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28582669 10.1016/j.ejmech.2017.05.026 Unchecked 1
31978780 10.1016/j.ejmech.2019.111981 C6 1
31978780 10.1016/j.ejmech.2019.111981 U-87 MG 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis variant bovis 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium kansasii 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium avium 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium marinum 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides chelonae 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides abscessus 1
22608392 10.1016/j.bmcl.2012.04.108 3T3-L1 1
28582669 10.1016/j.ejmech.2017.05.026 Mycolicibacterium smegmatis 1
28582669 10.1016/j.ejmech.2017.05.026 Staphylococcus aureus 1
28582669 10.1016/j.ejmech.2017.05.026 Escherichia coli 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
28434763 10.1016/j.bmcl.2017.04.010 Vero 1
28434763 10.1016/j.bmcl.2017.04.010 THP-1 1

Data from ChEMBL 36 via Core Engine