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Compound Detail

CHEMBL572527

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COc1ccc(C(=O)c2ccc3c(ccn3C)c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572527
Phase Preclinical
Structure Type MOL
InChI Key FPLKIWKUDKJVHR-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.44
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.67
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 C19H19NO4
MW 325.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.39

Activity Summary

IC50 12 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.77 7.6033 17.0 3
HT-29
CHEMBL384
 IC50 7.68 7.2733 21.0 3
HL-60
CHEMBL383
 IC50 6.62 6.62 240.0 1
A549
CHEMBL392
 IC50 6.42 6.3367 380.0 3
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 17.0 nM 7.77 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19939521
HT-29 IC50 = 21.0 nM 7.68 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 19939521
HT-29 IC50 = 30.0 nM 7.52 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 19647439
HeLa IC50 = 30.0 nM 7.52 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19647439
HeLa IC50 = 30.0 nM 7.52 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23470139
HT-29 IC50 = 240.0 nM 6.62 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 23470139
HL-60 IC50 = 240.0 nM 6.62 Cytotoxicity against human HL60 cells assessed as growth inhibition after 72 hrs... 23470139
A549 IC50 = 380.0 nM 6.42 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23470139
Unchecked IC50 = 400.0 nM 6.4 Inhibition of calf brain tubulin polymerization after 20 mins 19939521
Unchecked IC50 = 400.0 nM 6.4 Inhibition of bovine brain tubulin polymerization after 30 mins by spectrophotom... 23470139
A549 IC50 = 500.0 nM 6.3 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 19647439
A549 IC50 = 510.0 nM 6.29 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 19939521

Literature References

PubMed DOI Target Context # Activities
19939521 10.1016/j.ejmech.2009.10.047 Unchecked 2
23470139 10.1021/jm3015603 Unchecked 2
19939521 10.1016/j.ejmech.2009.10.047 HeLa 1
19939521 10.1016/j.ejmech.2009.10.047 A549 1
19939521 10.1016/j.ejmech.2009.10.047 HT-29 1
19647439 10.1016/j.bmc.2009.07.012 Unchecked 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
23470139 10.1021/jm3015603 HT-29 1
23470139 10.1021/jm3015603 HeLa 1
23470139 10.1021/jm3015603 A549 1
23470139 10.1021/jm3015603 HL-60 1

Data from ChEMBL 36 via Core Engine