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Compound Detail

CHEMBL2153135

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COc1ccc2c(c1)CCC(=O)/C2=C/c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153135
Phase Preclinical
Structure Type MOL
InChI Key CCAWGLJBUQKREZ-RQZCQDPDSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.78
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.77
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 C21H22O5
MW 354.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 9.0 9.0 1.0 1
K562
CHEMBL385
 IC50 9.0 9.0 1.0 1
MDA-MB-435
CHEMBL614697
 IC50 9.0 9.0 1.0 1
SK-OV-3
CHEMBL614925
 IC50 8.7 8.7 2.0 1
ZR-75-30
CHEMBL1075613
 IC50 8.0 8.0 10.0 1
HT-29
CHEMBL384
 IC50 8.0 7.445 10.0 2
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
Tubulin
CHEMBL2094134
 IC50 5.41 5.41 3930.0 1
Tubulin
CHEMBL2111354
 IC50 5.41 5.41 3930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1.0 nM 9.0 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 22676247
MDA-MB-435 IC50 = 1.0 nM 9.0 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay 22676247
K562 IC50 = 1.0 nM 9.0 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22676247
SK-OV-3 IC50 = 2.0 nM 8.7 Growth inhibition of human SKOV3 cells by MTT assay 25689111
HT-29 IC50 = 10.0 nM 8.0 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22676247
ZR-75-30 IC50 = 10.0 nM 8.0 Cytotoxicity against human ZR75-30 cells after 72 hrs by MTT assay 22676247
HCT-116 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 22676247
HT-29 IC50 = 130.0 nM 6.89 Growth inhibition of human HT-29 cells by MTT assay 25689111
Tubulin IC50 = 3930.0 nM 5.41 Inhibition of porcine brain tubulin assembly measured every 1 min for 60 mins by... 22676247
Tubulin IC50 = 3930.0 nM 5.41 Inhibition of bovine brain tubulin polymerization incubated for 60 mins by micro... 25689111

Literature References

PubMed DOI Target Context # Activities
22676247 10.1021/jm300596s Mus musculus 26
22676247 10.1021/jm300596s HCT-116 6
22676247 10.1021/jm300596s HT-29 5
25689111 10.1021/acs.jmedchem.5b00118 No relevant target 2
22676247 10.1021/jm300596s CCRF-CEM 1
22676247 10.1021/jm300596s MDA-MB-435 1
22676247 10.1021/jm300596s K562 1
22676247 10.1021/jm300596s ZR-75-30 1
22676247 10.1021/jm300596s Tubulin 1
25689111 10.1021/acs.jmedchem.5b00118 Tubulin 1
25689111 10.1021/acs.jmedchem.5b00118 SK-OV-3 1
25689111 10.1021/acs.jmedchem.5b00118 HT-29 1

Data from ChEMBL 36 via Core Engine