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Compound Detail

CHEMBL3746143

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COc1cc(C(=O)c2sc3c(C)cccc3c2NC(=O)CI)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746143
Phase Preclinical
Structure Type MOL
InChI Key NQCQPUGHMJWCOJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

525.4
MW (Da)
4.84
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20INO5S
MW 525.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.4 6.4 400.0 1
Tubulin
CHEMBL2094134
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 400.0 nM 6.4 Antiproliferative activity against human K562 cells after 48 hrs by trypan blue ... 26629859
Tubulin IC50 = 1100.0 nM 5.96 Inhibition of bovine brain tubulin polymerization by spectrophotometry 26629859

Literature References

PubMed DOI Target Context # Activities
26629859 10.1016/j.ejmech.2015.11.022 K562 5
26629859 10.1016/j.ejmech.2015.11.022 Tubulin 1
26629859 10.1016/j.ejmech.2015.11.022 Signal transducer and activator of transcription 5A 1
26629859 10.1016/j.ejmech.2015.11.022 Unchecked 1

Data from ChEMBL 36 via Core Engine