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Compound Detail

CHEMBL89868

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CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(N)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89868
Phase Preclinical
Structure Type MOL
InChI Key VMIASEBEOWIEQM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.32
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.68
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 C20H22N2O2
MW 322.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.2 5.2 6260.0 1
MDA-MB-231
CHEMBL400
 IC50 5.14 5.14 7240.0 1
DU-145
CHEMBL613508
 IC50 5.09 5.09 8140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 6260.0 nM 5.2 Antiproliferative activity against human PC3 cells assessed as growth inhibition... 24169233
MDA-MB-231 IC50 = 7240.0 nM 5.14 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 24169233
DU-145 IC50 = 8140.0 nM 5.09 Antiproliferative activity against human DU145 cells assessed as growth inhibiti... 24169233

Literature References

PubMed DOI Target Context # Activities
15936192 10.1016/j.bmcl.2005.05.005 HL-60 4
15603947 10.1016/j.bmcl.2004.10.072 HL-60 3
16183272 10.1016/j.bmcl.2005.08.086 HUVEC 3
9288167 10.1021/jm970109q HL-60 2
9288167 10.1021/jm970109q WI-38 1
9464355 10.1021/jm970624o Aminopeptidase N 1
15603947 10.1016/j.bmcl.2004.10.072 Sus scrofa 1
17845850 10.1016/j.bmcl.2007.01.088 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
24169233 10.1016/j.bmcl.2013.09.084 PC-3 1

Data from ChEMBL 36 via Core Engine