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Compound Detail

CHEMBL483059

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CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CCCN(C)C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483059
Phase Preclinical
Structure Type MOL
InChI Key MYIMRONQBLZJFI-DYTRJAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
4.98
ALogP
4
HBA
1
HBD
61.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N4O
MW 408.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 9 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.64 1000.0 5
Dynamin-1
CHEMBL4958
 IC50 5.48 5.39 3300.0 2
Dynamin-2
CHEMBL5812
 IC50 5.3 5.3 5000.0 1
Dynamin-2
CHEMBL2311233
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of full-length native sheep brain dynamin 1 assessed as reduction in ... -
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of sheep brain dynamin 1 GTPase activity by malachite green GTPase as... 19459681
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of sheep dyn1 after 30 mins by malachite green GTPase assay in presen... 23167654
Dynamin-1 IC50 = 3300.0 nM 5.48 Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) ... 36577213
Dynamin-1 IC50 = 5000.0 nM 5.3 Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human... 19459681
Dynamin-2 IC50 = 5000.0 nM 5.3 Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis... 23167654
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of clathrin-mediated endocytosis in serum-starved human U2OS cells as... 36577213
Unchecked IC50 = 6900.0 nM 5.16 Inhibition of sheep full length dyn1 using phosphatidylserine as substrate after... 23167654
Dynamin-2 IC50 = 16000.0 nM 4.8 Inhibition of rat full length His6-tagged dyn2 using phosphatidylserine as subst... 23167654

Literature References

PubMed DOI Target Context # Activities
19459681 10.1021/jm900036m Dynamin-2 3
23167654 10.1021/jm300844m Unchecked 3
19459681 10.1021/jm900036m ADMET 2
23167654 10.1021/jm300844m Dynamin-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19459681 10.1021/jm900036m Unchecked 1
19459681 10.1021/jm900036m U2OS 1
19459681 10.1021/jm900036m Dynamin-1 1
23167654 10.1021/jm300844m HeLa 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36577213 10.1016/j.ejmech.2022.115001 Dynamin-1 1
36577213 10.1016/j.ejmech.2022.115001 Unchecked 1

Data from ChEMBL 36 via Core Engine