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Compound Detail

CHEMBL3597750

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COc1ccc2c[n+](C)c3c4cc5c(cc4ccc3c2c1OC)OCO5.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597750
Phase Preclinical
Structure Type MOL
InChI Key PRZMYUBHHTYRRJ-UHFFFAOYSA-M
Parent Compound CHEMBL3598260
Active Moiety CHEMBL3598260
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.72
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClNO4
MW 383.83
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.49 5.49 3230.0 1
HL-60
CHEMBL383
 IC50 5.11 5.11 7820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3230.0 nM 5.49 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 26026362
HL-60 IC50 = 7820.0 nM 5.11 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 26026362

Literature References

PubMed DOI Target Context # Activities
26026362 10.1016/j.bmcl.2015.05.031 HCT-116 1
26026362 10.1016/j.bmcl.2015.05.031 HL-60 1

Data from ChEMBL 36 via Core Engine