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Compound Detail

CHEMBL89081

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CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89081
Phase Preclinical
Structure Type MOL
InChI Key RPANGAGEVTXEQR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.73
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.77
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 C20H21NO2
MW 307.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.40

Activity Summary

IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.4 5.4 4010.0 1
MDA-MB-231
CHEMBL400
 IC50 5.38 5.38 4120.0 1
DU-145
CHEMBL613508
 IC50 5.15 5.15 7120.0 1
Vero
CHEMBL391
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 4010.0 nM 5.4 Antiproliferative activity against human PC3 cells assessed as growth inhibition... 24169233
MDA-MB-231 IC50 = 4120.0 nM 5.38 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 24169233
DU-145 IC50 = 7120.0 nM 5.15 Antiproliferative activity against human DU145 cells assessed as growth inhibiti... 24169233
Vero IC50 = 23000.0 nM 4.64 Cytotoxicity against Vero cells 17234303

Literature References

PubMed DOI Target Context # Activities
15603947 10.1016/j.bmcl.2004.10.072 HL-60 3
16183272 10.1016/j.bmcl.2005.08.086 HUVEC 3
17234303 10.1016/j.ejmech.2006.12.003 Neutrophil 3
10098663 10.1016/s0960-894x(99)00034-7 Dipeptidyl peptidase 4 2
9288167 10.1021/jm970109q HL-60 2
15936192 10.1016/j.bmcl.2005.05.005 HL-60 2
24169233 10.1016/j.bmcl.2013.09.084 PC-3 1
24169233 10.1016/j.bmcl.2013.09.084 DU-145 1
24169233 10.1016/j.bmcl.2013.09.084 MDA-MB-231 1
17845850 10.1016/j.bmcl.2007.01.088 Unchecked 1
17234303 10.1016/j.ejmech.2006.12.003 No relevant target 1
17234303 10.1016/j.ejmech.2006.12.003 Vero 1
16870433 10.1016/j.bmcl.2006.06.091 Tubulin 1
15603947 10.1016/j.bmcl.2004.10.072 Sus scrofa 1
9464355 10.1021/jm970624o Aminopeptidase N 1
9288167 10.1021/jm970109q WI-38 1
10098663 10.1016/s0960-894x(99)00034-7 NON-PROTEIN TARGET 1
10098663 10.1016/s0960-894x(99)00034-7 Aminopeptidase N 1

Data from ChEMBL 36 via Core Engine