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Compound Detail

CHEMBL1631005

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CCN(CC)c1ccc(/C=C2\Oc3ccc(OC(C)=O)cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631005
Phase Preclinical
Structure Type MOL
InChI Key NAAMMDAESYYPMS-NDENLUEZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.07
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.46
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 2
Heavy Atoms 26
NP-Likeness -0.46

Activity Summary

IC50 6 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
HUVEC
CHEMBL613979
 IC50 6.64 6.64 230.0 1
A549
CHEMBL392
 IC50 5.89 5.89 1290.0 1
MCF7
CHEMBL387
 IC50 5.53 5.53 2950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 230.0 nM 6.64 Antiangiogenic activity in HUVEC after 96 hrs by MTT assay 20974505
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
A549 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human A549 cells after 96 hrs by MTT assay 20974505
MCF7 IC50 = 2950.0 nM 5.53 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 20974505

Literature References

PubMed DOI Target Context # Activities
20974505 10.1016/j.ejmech.2010.09.061 HUVEC 3
20974505 10.1016/j.ejmech.2010.09.061 MCF7 2
20974505 10.1016/j.ejmech.2010.09.061 A549 2
20974505 10.1016/j.ejmech.2010.09.061 ADMET 2
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