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Compound Detail

CHEMBL1814612

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COc1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814612
Phase Preclinical
Structure Type MOL
InChI Key XFXVKITUMQWGBS-UHFFFAOYSA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.11
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO3
MW 329.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.09

Activity Summary

IC50 14 meas. best 6.89
EC50 1 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.89 6.89 130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.85 6.7575 140.0 4
SK-OV-3
CHEMBL614925
 IC50 6.8 6.8 160.0 1
NCI-H460
CHEMBL396
 IC50 6.68 6.68 210.0 1
L1210
CHEMBL386
 IC50 6.66 6.6 220.0 2
P388
CHEMBL389
 IC50 6.64 6.64 230.0 2
SF-268
CHEMBL613977
 IC50 6.47 6.47 340.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.45 6.45 359.0 1
Tubulin
CHEMBL2111354
 IC50 6.36 6.16 440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 130.0 nM 6.89 Antiproliferative activity against human K562 cells after 48 hrs by hemocytomete... 21705223
NON-PROTEIN TARGET IC50 = 140.0 nM 6.85 Antiproliferative activity against rat multiple drug-resistant LT12 cells after ... 21705223
SK-OV-3 IC50 = 160.0 nM 6.8 Cytotoxicity against human SKOV3 cells after 48 hrs by XTT assay 21705223
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Cytotoxicity against non induced human RKOp27 cells after 48 hrs by XTT assay 21705223
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 21705223
NCI-H460 IC50 = 210.0 nM 6.68 Cytotoxicity against human NCI-H460 cells after 48 hrs by XTT assay 21705223
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against human KB/HeLa cells after 48 hrs by XTT assay 21705223
L1210 IC50 = 220.0 nM 6.66 Antiproliferative activity against mouse VCR-resistant L1210 cells after 48 hrs ... 21705223
P388 IC50 = 230.0 nM 6.64 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT prolifer... 21705223
P388 IC50 = 230.0 nM 6.64 Antiproliferative activity against ADR-resistant mouse P388 cells after 48 hrs b... 21705223
L1210 IC50 = 290.0 nM 6.54 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 21705223
SF-268 IC50 = 340.0 nM 6.47 Cytotoxicity against human SF268 cells after 48 hrs by XTT assay 21705223
Molecular identity unknown EC50 = 359.0 nM 6.45 Cell cycle arrest in human KB/HeLa cells assessed as accumulation of cells at G2... 21705223
Tubulin IC50 = 440.0 nM 6.36 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry ana... 21705223
Tubulin IC50 = 1100.0 nM 5.96 Displacement of [3H]colchicine from biotinylated pig brain tubulin after 2 hrs b... 21705223

Literature References

PubMed DOI Target Context # Activities
21705223 10.1016/j.bmc.2011.06.010 NON-PROTEIN TARGET 5
21705223 10.1016/j.bmc.2011.06.010 Tubulin 3
21705223 10.1016/j.bmc.2011.06.010 L1210 2
21705223 10.1016/j.bmc.2011.06.010 P388 2
21705223 10.1016/j.bmc.2011.06.010 K562 1
21705223 10.1016/j.bmc.2011.06.010 SK-OV-3 1
21705223 10.1016/j.bmc.2011.06.010 SF-268 1
21705223 10.1016/j.bmc.2011.06.010 NCI-H460 1
21705223 10.1016/j.bmc.2011.06.010 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine