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Compound Detail

CHEMBL470409

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NCCNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1

Basic Information

ChEMBL ID CHEMBL470409
Phase Preclinical
Structure Type MOL
InChI Key JWMDMQGOJLNOPE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.3
MW (Da)
2.74
ALogP
4
HBA
3
HBD
83.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13BrN4OS
MW 365.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
IC50 6.8 6.8 158.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 158.0 nM 6.8 Inhibition of AKT1 19285393

Literature References

PubMed DOI Target Context # Activities
19285393 10.1016/j.bmcl.2009.02.094 RAC-alpha serine/threonine-protein kinase 1
19285393 10.1016/j.bmcl.2009.02.094 Unchecked 1

Data from ChEMBL 36 via Core Engine