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Compound Detail

CHEMBL1384843

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O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1

Basic Information

ChEMBL ID CHEMBL1384843
Phase Preclinical
Structure Type MOL
InChI Key SVGHCJFDNKNRFW-BJMVGYQFSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.7
MW (Da)
5.34
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16BrClN2O3
MW 459.73
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

EC50 2 meas. best 4.81
IC50 2 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 4.81 4.805 15547.0 2
Envelope glycoprotein gp160
CHEMBL1293311
IC50 4.67 4.67 21400.0 1
Unchecked
CHEMBL612545
IC50 4.64 4.64 22700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine