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Compound Detail

CHEMBL237263

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CCn1c2ccccc2c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237263
Phase Preclinical
Structure Type MOL
InChI Key SZDYFSHBEHPEML-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
5.07
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23NO4
MW 389.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.37

Activity Summary

IC50 11 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.68 7.68 21.0 1
MCF7
CHEMBL387
 IC50 7.58 7.58 26.0 1
DU-145
CHEMBL613508
 IC50 7.41 7.41 39.0 1
MOLT-3
CHEMBL614176
 IC50 7.29 7.29 51.0 1
CCRF-CEM
CHEMBL382
 IC50 7.05 7.05 90.0 1
Bel-7402
CHEMBL614279
 IC50 7.05 7.05 90.0 1
PC-3
CHEMBL390
 IC50 6.99 6.99 103.0 1
HT-29
CHEMBL384
 IC50 6.4 6.4 400.0 1
HL-60
CHEMBL383
 IC50 6.16 6.16 700.0 1
HeLa
CHEMBL399
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 21.0 nM 7.68 Antiproliferative activity against human DND1 cells 17482458
MCF7 IC50 = 26.0 nM 7.58 Antiproliferative activity against human MCF7 cells 17482458
DU-145 IC50 = 39.0 nM 7.41 Antiproliferative activity against human DU145 cells 17482458
MOLT-3 IC50 = 51.0 nM 7.29 Antiproliferative activity against human Molt3 cells 17482458
CCRF-CEM IC50 = 90.0 nM 7.05 Antiproliferative activity against human CEM cells 17482458
Bel-7402 IC50 = 90.0 nM 7.05 Antiproliferative activity against human Bel7402 cells 17482458
PC-3 IC50 = 103.0 nM 6.99 Antiproliferative activity against human PC3 cells 17482458
HT-29 IC50 = 400.0 nM 6.4 Cytotoxicity against human HT-29 cells assessed as inhibition of cell proliferat... 26092446
HeLa IC50 = 700.0 nM 6.16 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 26092446
HL-60 IC50 = 700.0 nM 6.16 Cytotoxicity against human HL60 cells assessed as inhibition of cell proliferati... 26092446
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of calf brain tubulin polymerization after 20 mins by spectrophotomet... 26092446

Literature References

PubMed DOI Target Context # Activities
26092446 10.1016/j.ejmech.2015.05.047 HT-29 2
17482458 10.1016/j.bmcl.2007.04.048 CCRF-CEM 1
17482458 10.1016/j.bmcl.2007.04.048 MOLT-3 1
17482458 10.1016/j.bmcl.2007.04.048 Bel-7402 1
17482458 10.1016/j.bmcl.2007.04.048 MCF7 1
17482458 10.1016/j.bmcl.2007.04.048 DU-145 1
17482458 10.1016/j.bmcl.2007.04.048 PC-3 1
17482458 10.1016/j.bmcl.2007.04.048 NON-PROTEIN TARGET 1
17482458 10.1016/j.bmcl.2007.04.048 Tubulin 1
26092446 10.1016/j.ejmech.2015.05.047 No relevant target 1
26092446 10.1016/j.ejmech.2015.05.047 Unchecked 1
26092446 10.1016/j.ejmech.2015.05.047 HeLa 1
26092446 10.1016/j.ejmech.2015.05.047 HL-60 1

Data from ChEMBL 36 via Core Engine