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Compound Detail

CHEMBL3318114

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COc1cccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318114
Phase Preclinical
Structure Type MOL
InChI Key LLRSQVPCUDDGLA-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.74
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO5
MW 367.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.63

Activity Summary

IC50 9 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 7.05 7.05 90.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.5033 250.0 3
MCF7
CHEMBL387
 IC50 6.22 6.22 600.0 1
HT-29
CHEMBL384
 IC50 6.1 6.1 800.0 1
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
Tubulin
CHEMBL2095182
 IC50 5.75 5.75 1800.0 1
A549
CHEMBL392
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 90.0 nM 7.05 Cytotoxicity against human NCI/ADR-RES cells assessed as growth inhibition after... 25025991
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human OVCAR8 cells assessed as growth inhibition after 96 h... 25025991
NON-PROTEIN TARGET IC50 = 262.0 nM 6.58 Cytotoxicity against human MESSA cells assessed as growth inhibition after 72 hr... 25025991
NON-PROTEIN TARGET IC50 = 471.0 nM 6.33 Cytotoxicity against human MESSA/DX5 cells assessed as growth inhibition after 7... 25025991
MCF7 IC50 = 600.0 nM 6.22 Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh... 25025991
HT-29 IC50 = 800.0 nM 6.1 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 48 hr... 25025991
HeLa IC50 = 1000.0 nM 6.0 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 25025991
Tubulin IC50 = 1800.0 nM 5.75 Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to... 25025991
A549 IC50 = 3000.0 nM 5.52 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 25025991

Literature References

PubMed DOI Target Context # Activities
25025991 10.1021/jm500561a NON-PROTEIN TARGET 3
25025991 10.1021/jm500561a Tubulin 2
25025991 10.1021/jm500561a MCF7 1
25025991 10.1021/jm500561a HeLa 1
25025991 10.1021/jm500561a HT-29 1
25025991 10.1021/jm500561a A549 1
25025991 10.1021/jm500561a NCI/ADR-RES 1

Data from ChEMBL 36 via Core Engine