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Compound Detail

CHEMBL424612

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Cc1cccc(C)c1N1C(=O)c2ccc(O)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424612
Phase Preclinical
Structure Type MOL
InChI Key GPUARNPEQNPVEX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.81
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO3
MW 267.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.34

Activity Summary

IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.73 5.73 1860.0 1
Aminopeptidase N
CHEMBL1907
 IC50 4.42 4.42 38500.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.13 4.13 74100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1860.0 nM 5.73 Apparent IC50 value by [3H]batrachotoxinin-A-20-alpha-benzoate-binding test perf... 9719582
Aminopeptidase N IC50 = 38500.0 nM 4.42 Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic ... 10098663
Dipeptidyl peptidase 4 IC50 = 74100.0 nM 4.13 Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymph... 10098663

Literature References

PubMed DOI Target Context # Activities
9719582 10.1021/jm9608772 Rattus norvegicus 7
9719582 10.1021/jm9608772 Mus musculus 4
15603947 10.1016/j.bmcl.2004.10.072 HL-60 3
9719582 10.1021/jm9608772 ADMET 2
10098663 10.1016/s0960-894x(99)00034-7 Dipeptidyl peptidase 4 2
10098663 10.1016/s0960-894x(99)00034-7 Aminopeptidase N 2
10098663 10.1016/s0960-894x(99)00034-7 NON-PROTEIN TARGET 2
9719582 10.1021/jm9608772 Unchecked 1
9464355 10.1021/jm970624o Aminopeptidase N 1
9464355 10.1021/jm970624o Dipeptidyl peptidase 4 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 Tubulin 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