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Compound Detail

CHEMBL369089

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

Basic Information

ChEMBL ID CHEMBL369089
Phase Preclinical
Structure Type MOL
InChI Key DKHBBMWOUXYACH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
1.90
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25BrN6O2
MW 449.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.09

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 4.94 4.885 11400.0 2
L1210
CHEMBL386
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 11400.0 nM 4.94 Inhibitory concentration of the compound was determined against melanoma B16 cel... 15634028
B16 IC50 = 14800.0 nM 4.83 Inhibitory concentration of the compound was determined against melanocyte Mel-A... 15634028
L1210 IC50 = 24100.0 nM 4.62 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