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Compound Detail

CHEMBL272647

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COc1cc2c3c(c1OC)N(C=O)C(OC)C3CCN2C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272647
Phase Preclinical
Structure Type MOL
InChI Key NZSGWLXZRUFFSJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
1.10
ALogP
5
HBA
0
HBD
68.3
PSA (Ų)
0.76
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 C15H18N2O5
MW 306.32
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.62

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human NCI-H460 cells after 72 hrs by trypan b... 18077173

Literature References

PubMed DOI Target Context # Activities
18077173 10.1016/j.bmc.2007.11.063 NCI-H460 1
18077173 10.1016/j.bmc.2007.11.063 HeLa 1
18077173 10.1016/j.bmc.2007.11.063 HL-60 1

Data from ChEMBL 36 via Core Engine