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Compound Detail

CHEMBL1379677

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O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23

Basic Information

ChEMBL ID CHEMBL1379677
Phase Preclinical
Structure Type MOL
InChI Key SIJFRVCYVJSYJY-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.74
ALogP
6
HBA
1
HBD
73.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N4O2
MW 344.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
IC50 6.55 6.55 280.1 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 5.92 5.92 1190.0 1
Beta Lactamase
CHEMBL1293246
IC50 5.76 5.76 1717.0 1
Beta-lactamase
CHEMBL1293260
IC50 5.52 5.52 3019.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
IC50 5.5 5.5 3180.0 1
Beta-lactamase
CHEMBL1293244
IC50 5.27 5.27 5385.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
IC50 4.65 4.65 22200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine