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Compound Detail

CHEMBL2069352

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O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)C1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069352
Phase Preclinical
Structure Type MOL
InChI Key QSCKRBMLUAELRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
2.02
ALogP
9
HBA
4
HBD
120.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N9O
MW 459.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine--tRNA ligase
CHEMBL5575
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine--tRNA ligase IC50 = 4.0 nM 8.4 Inhibition of human recombinant full-length Syk using poly-GT as substrate after... 22877633

Literature References

PubMed DOI Target Context # Activities
22877633 10.1016/j.bmcl.2012.07.045 Lysine--tRNA ligase 1
22877633 10.1016/j.bmcl.2012.07.045 CHO 1
22877633 10.1016/j.bmcl.2012.07.045 LAD2 1

Data from ChEMBL 36 via Core Engine