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Compound Detail

CHEMBL260156

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COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(Br)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260156
Phase Preclinical
Structure Type MOL
InChI Key QWPMDWGSTVPSHK-KBPBESRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.2
MW (Da)
1.97
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18BrN3O3
MW 392.25
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.98

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 96000.0 nM 4.02 Antiproliferative activity against mouse tsFT210 cells after 48 hrs by WST-8 ass... 18321710

Literature References

PubMed DOI Target Context # Activities
18321710 10.1016/j.bmc.2008.02.050 NON-PROTEIN TARGET 1
18321710 10.1016/j.bmc.2008.02.050 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine