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Compound Detail

CHEMBL1940743

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COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940743
Phase Preclinical
Structure Type MOL
InChI Key NIMJMRPYAAGMGJ-ZSOIEALJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.92
ALogP
7
HBA
1
HBD
89.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO6
MW 357.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.75 6.75 180.0 1
KB
CHEMBL398
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 180.0 nM 6.75 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 22257529
KB IC50 = 400.0 nM 6.4 Cytotoxicity against human KB cells after 72 hrs by MTS assay 22257529

Literature References

PubMed DOI Target Context # Activities
22257529 10.1016/j.bmc.2011.12.038 HL-60 15
22257529 10.1016/j.bmc.2011.12.038 KB 2
22257529 10.1016/j.bmc.2011.12.038 Unchecked 1

Data from ChEMBL 36 via Core Engine