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Compound Detail

CHEMBL500435

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O=C1Nc2ccccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500435
Phase Preclinical
Structure Type MOL
InChI Key VBVJQGOFYMMHKC-QPLCGJKRSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
5.61
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O
MW 409.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

EC50 6 meas. best 7.16
IC50 2 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 7.16 7.16 70.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.8 6.66 160.0 4
Leishmania major
CHEMBL612879
 EC50 6.11 6.11 770.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.67 5.67 2112.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.46 5.46 3462.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 70.0 nM 7.16 Antiprotozoal activity against Trypanosoma brucei 427 assessed as growth inhibit... 24910766
Plasmodium falciparum EC50 = 160.0 nM 6.8 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum C2B a... 24910766
Plasmodium falciparum EC50 = 230.0 nM 6.64 Antiprotozoal activity against Plasmodium falciparum D6 assessed as growth inhib... 24910766
Plasmodium falciparum EC50 = 227.0 nM 6.64 Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Pl... 24910766
Plasmodium falciparum EC50 = 273.0 nM 6.56 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 as... 24910766
Leishmania major EC50 = 770.0 nM 6.11 Antiprotozoal activity against promastigote stage of Leishmania major assessed a... 24910766
Vascular endothelial growth factor receptor 2 IC50 = 2112.0 nM 5.67 Inhibition of human VEGFR2 expressed in Sf9 cells 19522465
TGF-beta receptor type-1 IC50 = 3462.0 nM 5.46 Inhibition of TGFbeta receptor 20919678

Literature References

PubMed DOI Target Context # Activities
20919678 10.1021/jm100812a Unchecked 5
24910766 10.1039/c4md00045e Plasmodium falciparum 4
20919678 10.1021/jm100812a Dual specificity mitogen-activated protein kinase kinase 1 2
24910766 10.1039/c4md00045e Leishmania major 2
20919678 10.1021/jm100812a TGF-beta receptor type-1 2
20919678 10.1021/jm100812a Ribosomal protein S6 kinase alpha-5 1
19522465 10.1021/jm900431g HUVEC 1
20919678 10.1021/jm100812a Mitogen-activated protein kinase 13 1
20919678 10.1021/jm100812a Mitogen-activated protein kinase 12 1
24910766 10.1039/c4md00045e Trypanosoma brucei 1
20919678 10.1021/jm100812a Mitogen-activated protein kinase 14 1
20919678 10.1021/jm100812a Serine/threonine-protein kinase Nek6 1
20919678 10.1021/jm100812a Serine/threonine-protein kinase Nek2 1
20919678 10.1021/jm100812a Cyclin-dependent kinase 2/cyclin A 1
20919678 10.1021/jm100812a Dual specificity mitogen-activated protein kinase kinase 2 1
19522465 10.1021/jm900431g Vascular endothelial growth factor receptor 2 1
20919678 10.1021/jm100812a Glycogen synthase kinase-3 beta 1
20919678 10.1021/jm100812a Mitogen-activated protein kinase 1 1
20919678 10.1021/jm100812a Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
20919678 10.1021/jm100812a Tyrosine-protein kinase CSK 1

Data from ChEMBL 36 via Core Engine