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Compound Detail

CHEMBL136584

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Cc1cc(=O)oc2c(OCCCN(C)C)c3oc4ccccc4c3cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136584
Phase Preclinical
Structure Type MOL
InChI Key TVTHZBRRXCYBQF-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.33
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.40
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 C21H21NO4
MW 351.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.09

Activity Summary

IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.1 6.06 80.0 2
HL-60
CHEMBL383
 IC50 6.22 5.8 600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 80.0 nM 7.1 The compound was tested in vitro for growth inhibition against HeLa(human cervix... 10543884
HL-60 IC50 = 600.0 nM 6.22 The compound was tested in vitro for growth inhibition against HL-60(human promy... 10543884
HL-60 IC50 = 4200.0 nM 5.38 The compound was tested in vitro for growth inhibition against HL-60(human promy... 10543884
HeLa IC50 = 9600.0 nM 5.02 The compound was tested in vitro for growth inhibition against HeLa(human cervix... 10543884

Literature References

PubMed DOI Target Context # Activities
10543884 10.1021/jm9910829 HeLa 2
10543884 10.1021/jm9910829 HL-60 2
10543884 10.1021/jm9910829 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine