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Compound Detail

CHEMBL229457

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N=C(N)NCCCCCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229457
Phase Preclinical
Structure Type MOL
InChI Key YAOAMZOGXBMLFQ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

172.3
MW (Da)
0.38
ALogP
2
HBA
4
HBD
87.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H20N4
MW 172.28
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.49

Activity Summary

IC50 7 meas. best 7.52
Ki 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxyhypusine synthase
CHEMBL2539
 IC50 7.52 7.52 30.0 1
Deoxyhypusine synthase
CHEMBL6074
 Ki 7.0 7.0 100.0 1
Deoxyhypusine synthase
CHEMBL4415
 IC50 6.85 6.3033 140.0 3
SK-MEL-28
CHEMBL614919
 IC50 6.1 6.1 790.0 1
A-375
CHEMBL613859
 IC50 5.83 5.83 1480.0 1
B16
CHEMBL381
 IC50 5.28 5.28 5250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxyhypusine synthase IC50 = 30.0 nM 7.52 In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase. 7636868
Deoxyhypusine synthase Ki = 100.0 nM 7.0 Inhibition of recombinant deoxyhypusine synthase in Plasmodium falciparum NF54 17591443
Deoxyhypusine synthase IC50 = 140.0 nM 6.85 Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS express... 32142284
Deoxyhypusine synthase IC50 = 500.0 nM 6.3 Competitive inhibition of human N-terminal His6-tagged TEV protease site linked ... 32142284
SK-MEL-28 IC50 = 790.0 nM 6.1 Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... 34473510
A-375 IC50 = 1480.0 nM 5.83 Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... 34473510
Deoxyhypusine synthase IC50 = 1720.0 nM 5.76 Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assa... 34473510
B16 IC50 = 5250.0 nM 5.28 Cytotoxicity against mouse B16 cells assessed as reduction in cell viability inc... 34473510

Literature References

PubMed DOI Target Context # Activities
7636868 10.1021/jm00016a008 Deoxyhypusine synthase 4
7636868 10.1021/jm00016a008 CHO 2
32142284 10.1021/acs.jmedchem.9b01979 Deoxyhypusine synthase 2
17591443 10.1016/j.bmc.2007.06.026 Deoxyhypusine synthase 1
34473510 10.1021/acs.jmedchem.1c00582 Deoxyhypusine synthase 1
34473510 10.1021/acs.jmedchem.1c00582 B16 1
34473510 10.1021/acs.jmedchem.1c00582 A-375 1
34473510 10.1021/acs.jmedchem.1c00582 SK-MEL-28 1
34473510 10.1021/acs.jmedchem.1c00582 HaCaT 1

Data from ChEMBL 36 via Core Engine