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Compound Detail

CHEMBL1223653

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COc1ccc(C(C#N)(CCCNCCc2ccc(O)c(I)c2)C(C)C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1223653
Phase Preclinical
Structure Type MOL
InChI Key QACQHOJXQCPKOK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

522.4
MW (Da)
5.04
ALogP
5
HBA
2
HBD
74.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31IN2O3
MW 522.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 6.11 5.48 780.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 780.0 nM 6.11 Cytotoxicity against hamster BHK21 cells expressing MRP1 after 96 hrs by MTT ass... 20691599
BHK-21 IC50 = 14200.0 nM 4.85 Cytotoxicity against hamster BHK21 cells after 96 hrs by MTT assay 20691599

Literature References

PubMed DOI Target Context # Activities
20691599 10.1016/j.bmc.2010.07.031 BHK-21 2

Data from ChEMBL 36 via Core Engine