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Compound Detail

CHEMBL3318085

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COc1cc(C(=O)c2ccn(-c3ccccc3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318085
Phase Preclinical
Structure Type MOL
InChI Key FFGBBUFSYUQLCM-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.73
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 C20H19NO4
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.51

Activity Summary

IC50 11 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.35 7.2075 45.0 4
HT-29
CHEMBL384
 IC50 7.05 7.05 90.0 1
HeLa
CHEMBL399
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
Tubulin
CHEMBL2095182
 IC50 5.82 5.82 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 20.0 nM 7.7 Cytotoxicity against human NCI/ADR-RES cells assessed as growth inhibition after... 25025991
NON-PROTEIN TARGET IC50 = 45.0 nM 7.35 Cytotoxicity against human OVCAR8 cells assessed as growth inhibition after 96 h... 25025991
NON-PROTEIN TARGET IC50 = 56.0 nM 7.25 Cytotoxicity against human MESSA cells assessed as growth inhibition after 72 hr... 25025991
NON-PROTEIN TARGET IC50 = 76.0 nM 7.12 Cytotoxicity against human MESSA/DX5 cells assessed as growth inhibition after 7... 25025991
NON-PROTEIN TARGET IC50 = 77.0 nM 7.11 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 h... 25025991
HT-29 IC50 = 90.0 nM 7.05 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 48 hr... 25025991
HeLa IC50 = 100.0 nM 7.0 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 25025991
A549 IC50 = 200.0 nM 6.7 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 25025991
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh... 25025991
Tubulin IC50 = 1500.0 nM 5.82 Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to... 25025991
Tubulin IC50 = 1500.0 nM 5.82 Inhibition of tubulin polymerization (unknown origin) preincubated for 15 mins f... 37902628

Literature References

PubMed DOI Target Context # Activities
25025991 10.1021/jm500561a HeLa 6
25025991 10.1021/jm500561a MCF7 5
25025991 10.1021/jm500561a NON-PROTEIN TARGET 4
25025991 10.1021/jm500561a Tubulin 2
37902628 10.1021/acs.jmedchem.3c01424 Tubulin 2
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