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Compound Detail

CHEMBL180332

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CC(C)CN(CC(=O)NN(Cc1ccccc1)c1cnccn1)NC(=O)Cc1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180332
Phase Preclinical
Structure Type MOL
InChI Key RUXOCATYOHXLJH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.5
MW (Da)
3.51
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.37
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 C25H29BrN6O2
MW 525.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 4.63 4.555 23400.0 2
L1210
CHEMBL386
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 23400.0 nM 4.63 Inhibitory concentration of the compound was determined against melanoma B16 cel... 15634028
B16 IC50 = 33300.0 nM 4.48 Inhibitory concentration of the compound was determined against melanocyte Mel-A... 15634028
L1210 IC50 = 45000.0 nM 4.35 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