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Compound Detail

CHEMBL1973603

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Brc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1973603
Phase Preclinical
Structure Type MOL
InChI Key OECPQLAFYIBSDA-BUVRLJJBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.4
MW (Da)
3.01
ALogP
10
HBA
1
HBD
101.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrN7O3
MW 514.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.44 5.34 3610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 5700.0 nM 5.24 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine