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Compound Detail

CHEMBL313952

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CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313952
Phase Preclinical
Structure Type MOL
InChI Key LAKWINYVWJPHQW-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.44
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO3
MW 323.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 9 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.28 6.28 530.0 2
MDA-MB-231
CHEMBL400
 IC50 5.27 5.27 5350.0 1
DU-145
CHEMBL613508
 IC50 5.24 5.24 5740.0 1
Tubulin
CHEMBL2111354
 IC50 5.16 5.16 6900.0 1
PC-3
CHEMBL390
 IC50 5.08 5.08 8300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.41 4.41 39300.0 1
Aminopeptidase N
CHEMBL1907
 IC50 4.33 4.33 46400.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.18 4.18 65900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 530.0 nM 6.28 Inhibition of IL-1-alpha-induced NF-kappaB activation in HeLa cells assessed as ... 17845850
Unchecked IC50 = 530.0 nM 6.28 Inhibition of NF-kappaB activation 19726185
MDA-MB-231 IC50 = 5350.0 nM 5.27 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 24169233
DU-145 IC50 = 5740.0 nM 5.24 Antiproliferative activity against human DU145 cells assessed as growth inhibiti... 24169233
Tubulin IC50 = 6900.0 nM 5.16 Inhibition of tubulin polymerization in porcine brain 16870433
PC-3 IC50 = 8300.0 nM 5.08 Antiproliferative activity against human PC3 cells assessed as growth inhibition... 24169233
NON-PROTEIN TARGET IC50 = 39300.0 nM 4.41 Cytotoxicity in human embryonic lung flbroblast Wl-38 cells using WST-1 viabilit... 10098663
Aminopeptidase N IC50 = 46400.0 nM 4.33 Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic ... 10098663
Dipeptidyl peptidase 4 IC50 = 65900.0 nM 4.18 Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymph... 10098663

Literature References

PubMed DOI Target Context # Activities
15936192 10.1016/j.bmcl.2005.05.005 HL-60 6
16183272 10.1016/j.bmcl.2005.08.086 HUVEC 3
15603947 10.1016/j.bmcl.2004.10.072 HL-60 3
10098663 10.1016/s0960-894x(99)00034-7 Aminopeptidase N 2
24169233 10.1016/j.bmcl.2013.09.084 PC-3 2
24169233 10.1016/j.bmcl.2013.09.084 Tubulin 2
9288167 10.1021/jm970109q HL-60 2
10098663 10.1016/s0960-894x(99)00034-7 NON-PROTEIN TARGET 2
10098663 10.1016/s0960-894x(99)00034-7 Dipeptidyl peptidase 4 2
9464355 10.1021/jm970624o Dipeptidyl peptidase 4 1
9464355 10.1021/jm970624o Aminopeptidase N 1
15603947 10.1016/j.bmcl.2004.10.072 Sus scrofa 1
9288167 10.1021/jm970109q WI-38 1
16870433 10.1016/j.bmcl.2006.06.091 Tubulin 1
17845850 10.1016/j.bmcl.2007.01.088 Unchecked 1
19726185 10.1016/j.bmcl.2009.08.021 Unchecked 1
24169233 10.1016/j.bmcl.2013.09.084 MDA-MB-231 1
24169233 10.1016/j.bmcl.2013.09.084 DU-145 1
24992153 10.1021/jm5005623 Unchecked 1

Data from ChEMBL 36 via Core Engine