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Compound Detail

CHEMBL178713

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CC(C)CN(CC(=O)N(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)CNNC(=O)CBr
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178713
Phase Preclinical
Structure Type MOL
InChI Key LFTYYAWDHYNLAP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
1.32
ALogP
7
HBA
4
HBD
132.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35BrN6O5
MW 543.46
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.64 5.62 2300.0 2
L1210
CHEMBL386
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 2300.0 nM 5.64 Inhibitory concentration of the compound was determined against melanocyte Mel-A... 15634028
B16 IC50 = 2500.0 nM 5.6 Inhibitory concentration of the compound was determined against melanoma B16 cel... 15634028
L1210 IC50 = 7600.0 nM 5.12 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