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Compound Detail

CHEMBL230846

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CCn1ccc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230846
Phase Preclinical
Structure Type MOL
InChI Key SGMNXUMTQXRVFJ-UHFFFAOYSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.92
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO4
MW 339.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.49

Activity Summary

IC50 15 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.8 7.8 16.0 2
MKN-45
CHEMBL614354
 IC50 7.51 7.51 31.0 1
HT-29
CHEMBL384
 IC50 7.5 7.485 32.0 2
HL-60
CHEMBL383
 IC50 7.47 7.47 34.0 1
KB
CHEMBL398
 IC50 7.44 7.44 36.0 1
NCI-H460
CHEMBL396
 IC50 7.42 7.42 38.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.4 7.4 40.0 1
TSGH
CHEMBL615018
 IC50 7.39 7.39 41.0 1
A549
CHEMBL392
 IC50 6.85 6.85 140.0 2
Tubulin
CHEMBL2095182
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 16.0 nM 7.8 Cytotoxicity against human HeLa cells after 72 hrs by XTT method 18502133
HeLa IC50 = 16.0 nM 7.8 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19647439
MKN-45 IC50 = 31.0 nM 7.51 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 17685504
HT-29 IC50 = 32.0 nM 7.5 Growth inhibition of human HT29 cells after 72 hrs by methylene blue dye assay 17685504
HL-60 IC50 = 34.0 nM 7.47 Cytotoxicity against human HL60 cells after 72 hrs by XTT method 18502133
HT-29 IC50 = 34.0 nM 7.47 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 19647439
KB IC50 = 36.0 nM 7.44 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 17685504
NCI-H460 IC50 = 38.0 nM 7.42 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 17685504
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Growth inhibition of human KB-vin10 cells after 72 hrs by methylene blue dye ass... 17685504
TSGH IC50 = 41.0 nM 7.39 Growth inhibition of human TSGH cells after 72 hrs by methylene blue dye assay 17685504
A549 IC50 = 140.0 nM 6.85 Cytotoxicity against human A549 cells after 72 hrs by XTT method 18502133
A549 IC50 = 140.0 nM 6.85 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 19647439
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin polymerization in presence of microtubule associated prote... 17685504
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of calf brain tubulin polymerization after 20 mins 18502133
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m... 19647439

Literature References

PubMed DOI Target Context # Activities
17685504 10.1021/jm070557q Tubulin 2
18502133 10.1016/j.bmc.2008.04.054 Unchecked 2
19647439 10.1016/j.bmc.2009.07.012 Unchecked 2
17685504 10.1021/jm070557q KB 1
17685504 10.1021/jm070557q NON-PROTEIN TARGET 1
17685504 10.1021/jm070557q NCI-H460 1
17685504 10.1021/jm070557q HT-29 1
17685504 10.1021/jm070557q TSGH 1
17685504 10.1021/jm070557q MKN-45 1
18502133 10.1016/j.bmc.2008.04.054 HeLa 1
18502133 10.1016/j.bmc.2008.04.054 A549 1
18502133 10.1016/j.bmc.2008.04.054 HL-60 1
19647439 10.1016/j.bmc.2009.07.012 HT-29 1
19647439 10.1016/j.bmc.2009.07.012 HeLa 1
19647439 10.1016/j.bmc.2009.07.012 A549 1

Data from ChEMBL 36 via Core Engine