Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL297394

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297394
Phase Preclinical
Structure Type MOL
InChI Key LIYNJKNSBUCWCZ-SAPGASOESA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

947.1
MW (Da)
-4.02
ALogP
17
HBA
16
HBD
457.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
32
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H70N18O9
MW 947.12
Aromatic Rings 2
Heavy Atoms 67
NP-Likeness 0.33

Activity Summary

IC50 8 meas. best 7.27
Kd 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 Kd 8.85 8.3967 1.4 3
Unchecked
CHEMBL612545
 Kd 8.35 8.2 4.5 2
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Kd 8.12 8.12 7.6 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 7.27 7.27 54.0 2
Unchecked
CHEMBL612545
 IC50 7.22 6.045 60.3 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.79 6.4 162.2 2
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 6.11 6.11 774.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 Kd = 1.4 nM 8.85 Binding affinity to ROCK2 by fluorescence polarization assay 19143565
Unchecked Kd = 4.5 nM 8.35 Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescenc... 22521647
Rho-associated protein kinase 2 Kd = 6.4 nM 8.19 Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by... 22521647
Rho-associated protein kinase 2 Kd = 7.0 nM 8.15 Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by... 22521647
cAMP-dependent protein kinase catalytic subunit alpha Kd = 7.6 nM 8.12 Binding affinity to PKA catalytic subunit alpha by fluorescence polarization ass... 19143565
Unchecked Kd = 8.9 nM 8.05 Displacement of fluorescent-ARC-583 from recombinant bovine PKAc by fluorescence... 22521647
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 54.0 nM 7.27 Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kempt... 19143565
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 54.0 nM 7.27 Inhibition of PKACalpha in presence of 100 uM ATP 19800227
Unchecked IC50 = 60.26 nM 7.22 Displacement of fluorescent-ARC-583 from recombinant bovine PKAc by fluorescence... 22521647
Rho-associated protein kinase 2 IC50 = 162.18 nM 6.79 Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by... 22521647
RAC-gamma serine/threonine-protein kinase IC50 = 774.0 nM 6.11 Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fl... 19143565
RAC-gamma serine/threonine-protein kinase IC50 = 774.0 nM 6.11 Inhibition of PKBgamma in presence of 100 uM ATP 19800227
Rho-associated protein kinase 2 IC50 = 977.24 nM 6.01 Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by... 22521647
Unchecked IC50 = 13489.63 nM 4.87 Displacement of fluorescent-ARC-1063 from recombinant bovine PKAc by luminescenc... 22521647

Literature References

PubMed DOI Target Context # Activities
22521647 10.1016/j.bmcl.2012.03.101 Unchecked 5
22521647 10.1016/j.bmcl.2012.03.101 Rho-associated protein kinase 2 4
19143565 10.1021/jm800797n cAMP-dependent protein kinase catalytic subunit alpha 2
19800227 10.1016/j.bmcl.2009.09.026 cAMP-dependent protein kinase catalytic subunit alpha 2
19800227 10.1016/j.bmcl.2009.09.026 RAC-gamma serine/threonine-protein kinase 2
19143565 10.1021/jm800797n Rho-associated protein kinase 2 1
19143565 10.1021/jm800797n RAC-gamma serine/threonine-protein kinase 1
19800227 10.1016/j.bmcl.2009.09.026 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine