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Compound Detail

CHEMBL179077

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O=C(CN(Cc1ccccc1)NC(=O)CBr)NNC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179077
Phase Preclinical
Structure Type MOL
InChI Key PEKGKWDSVHZUMY-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.3
MW (Da)
1.87
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21BrN4O4
MW 449.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.22 6.22 600.0 1
B16
CHEMBL381
 IC50 6.16 5.99 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 600.0 nM 6.22 Inhibitory concentration of the compound was determined against L1210 cells 15634028
B16 IC50 = 700.0 nM 6.16 Inhibitory concentration of the compound was determined against melanoma B16 cel... 15634028
B16 IC50 = 1500.0 nM 5.82 Inhibitory concentration of the compound was determined against melanocyte Mel-A... 15634028

Literature References

PubMed DOI Target Context # Activities
15634028 10.1021/jm049455f B16 2
15634028 10.1021/jm049455f Proteasome 1
15634028 10.1021/jm049455f L1210 1

Data from ChEMBL 36 via Core Engine