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Compound Detail

CHEMBL492185

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COc1ccc2c(c1O)CN(C)c1c-2ccc2cc3c(cc12)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492185
Phase Preclinical
Structure Type MOL
InChI Key XOZGXSFWTIOAHY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.90
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO4
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.13

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 3220.0 1
HL-60
CHEMBL383
 IC50 5.3 5.3 4960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3220.0 nM 5.49 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 26026362
HL-60 IC50 = 4960.0 nM 5.3 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 26026362

Literature References

PubMed DOI Target Context # Activities
10395504 10.1021/np990005d HeLa 1
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