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Compound Detail

CHEMBL4787195

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CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787195
Phase Preclinical
Structure Type MOL
InChI Key SHACRKFNTGQAKH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

528.5
MW (Da)
4.37
ALogP
6
HBA
1
HBD
61.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30BrN5OS
MW 528.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.85

Activity Summary

IC50 7 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.41 7.41 39.0 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.02 7.02 95.0 1
Huh-7
CHEMBL614039
 IC50 6.95 6.95 112.0 1
SMMC-7721
CHEMBL613831
 IC50 6.28 6.28 521.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 39.0 nM 7.41 Inhibition of full length human Akt1 S478G mutant using GRPRTSSFAEGKK as substra... 32007668
RAC-gamma serine/threonine-protein kinase IC50 = 95.0 nM 7.02 Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substra... 32007668
Huh-7 IC50 = 112.0 nM 6.95 Cytotoxicity against human Huh-7 cells assessed as reduction in cell viability b... 32007668
SMMC-7721 IC50 = 521.0 nM 6.28 Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... 32007668

Literature References

PubMed DOI Target Context # Activities
32007668 10.1016/j.ejmech.2020.112076 Unchecked 2
32007668 10.1016/j.ejmech.2020.112076 RAC-beta serine/threonine-protein kinase 2
32007668 10.1016/j.ejmech.2020.112076 RAC-gamma serine/threonine-protein kinase 2
32007668 10.1016/j.ejmech.2020.112076 cAMP-dependent protein kinase catalytic subunit alpha 1
32007668 10.1016/j.ejmech.2020.112076 HepG2 1
32007668 10.1016/j.ejmech.2020.112076 Hep 3B2 1
32007668 10.1016/j.ejmech.2020.112076 Huh-7 1
32007668 10.1016/j.ejmech.2020.112076 SMMC-7721 1

Data from ChEMBL 36 via Core Engine