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Compound Detail

CHEMBL367790

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CC(C)CN(NC(=O)OCc1ccccc1)C(=O)CN(Cc1ccccc1)NC(=O)Cc1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367790
Phase Preclinical
Structure Type MOL
InChI Key NWKWKBJHNMHAKX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

581.5
MW (Da)
4.85
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33BrN4O4
MW 581.51
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 4.8 4.8 15800.0 1
L1210
CHEMBL386
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 15800.0 nM 4.8 Inhibitory concentration of the compound was determined against melanocyte Mel-A... 15634028
L1210 IC50 = 30000.0 nM 4.52 Inhibitory concentration of the compound was determined against L1210 cells 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