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Compound Detail

CHEMBL1618762

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c1ccc(CCNCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1618762
Phase Preclinical
Structure Type MOL
InChI Key UPABQMWFWCMOFV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

211.3
MW (Da)
3.02
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.75
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 C15H17N
MW 211.31
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 4.11
Ki 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.17 6.17 670.0 1
Unchecked
CHEMBL612545
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 670.0 nM 6.17 Inhibition of rel+ Escherichia coli B Phe-tRNA synthetase using L-[3H]-phenylala... 390149
Unchecked IC50 = 77000.0 nM 4.11 Inhibition of Phe-tRNA synthetase in rel+ Escherichia coli B assessed as growth ... 390149

Literature References

PubMed DOI Target Context # Activities
390149 10.1021/jm00196a021 Unchecked 4
- 10.6019/CHEMBL3301361 No relevant target 1
27537923 10.1016/j.ejmech.2016.07.053 Myeloperoxidase 1
27537923 10.1016/j.ejmech.2016.07.053 Unchecked 1

Data from ChEMBL 36 via Core Engine