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Compound Detail

CHEMBL4642929

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CCN(CC)c1ccc(/C=C2\Oc3cc(C(C)=O)ccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642929
Phase Preclinical
Structure Type MOL
InChI Key STSWANNXUFYIKJ-NDENLUEZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.35
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO3
MW 335.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.64 6.64 230.0 1
K562
CHEMBL385
 IC50 6.64 6.64 230.0 1
HepG2
CHEMBL395
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 230.0 nM 6.64 Cytotoxicity against human K562 cells assessed as reduction in cell viability by... 30739824
HT-29 IC50 = 230.0 nM 6.64 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 30739824
HepG2 IC50 = 230.0 nM 6.64 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... 30739824

Literature References

PubMed DOI Target Context # Activities
30739824 10.1016/j.ejmech.2019.01.078 K562 1
30739824 10.1016/j.ejmech.2019.01.078 HT-29 1
30739824 10.1016/j.ejmech.2019.01.078 HepG2 1

Data from ChEMBL 36 via Core Engine