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Compound Detail

CHEMBL328710

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CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328710
Phase Preclinical
Structure Type MOL
InChI Key UAKWLVYMKBWHMX-PTNGSMBKSA-N
9
Targets
27
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.25
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O
MW 264.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.62

Activity Summary

IC50 23 meas. best 6.2
Ki 3 meas. best 7.07
Kd 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-synuclein
CHEMBL6152
 Ki 7.07 7.07 84.4 1
Amyloid-beta precursor protein
CHEMBL2487
 Ki 7.04 7.04 91.6 1
Microtubule-associated protein tau
CHEMBL1293224
 Ki 6.58 6.58 261.5 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.2 6.2 630.6 1
Vascular endothelial growth factor receptor 1
CHEMBL3516
 IC50 6.1 6.1 800.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 6.1 5.38 800.0 5
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.43 5.34 3700.0 8
Plasmodium falciparum
CHEMBL364
 IC50 5.1 4.9833 7943.3 6
Unchecked
CHEMBL612545
 IC50 4.72 4.64 19000.0 2
Unchecked
CHEMBL612545
 Kd 4.71 4.71 19500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-synuclein Ki = 84.4 nM 7.07 Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) express... 26177091
Amyloid-beta precursor protein Ki = 91.6 nM 7.04 Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in... 26177091
Microtubule-associated protein tau Ki = 261.5 nM 6.58 Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Esch... 26177091
Histone deacetylase 6 IC50 = 630.6 nM 6.2 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Vascular endothelial growth factor receptor 1 IC50 = 800.0 nM 6.1 Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ... 9651163
Luciferin 4-monooxygenase IC50 = 800.0 nM 6.1 Inhibition of Photinus pyralis luciferase 18363348
Luciferin 4-monooxygenase IC50 = 2500.0 nM 5.6 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Platelet-derived growth factor receptor beta IC50 = 3750.0 nM 5.43 Inhibition of PDGFRbeta expressed in human A431 cells 20558072
Platelet-derived growth factor receptor beta IC50 = 3750.0 nM 5.43 Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine cell-based ELISA 20092323
Platelet-derived growth factor receptor beta IC50 = 3700.0 nM 5.43 Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells p... 28258797
Platelet-derived growth factor receptor beta IC50 = 3700.0 nM 5.43 Inhibition of PDGFRbeta in human SF539 cells assessed as inhibition of PDGFR-BB-... 23434139
Platelet-derived growth factor receptor beta IC50 = 3700.0 nM 5.43 Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FL... 20403700
Platelet-derived growth factor receptor beta IC50 = 3750.0 nM 5.43 Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-... 22204741
Platelet-derived growth factor receptor beta IC50 = 3750.0 nM 5.43 Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured aft... 22739090
Luciferin 4-monooxygenase IC50 = 4500.0 nM 5.35 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Luciferin 4-monooxygenase IC50 = 10000.0 nM 5.0 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348

Literature References

PubMed DOI Target Context # Activities
24681390 10.1016/j.ejmech.2014.03.045 Chorioallantoic membrane 7
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
24894557 10.1016/j.bmcl.2014.05.005 Chorioallantoic membrane 5
18363348 10.1021/jm701302v Luciferin 4-monooxygenase 5
20092323 10.1021/jm9011142 COLO 205 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
24681390 10.1016/j.ejmech.2014.03.045 A549 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
24894557 10.1016/j.bmcl.2014.05.005 A549 3
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 4 2
15456253 10.1021/jm049733a Unchecked 2

Data from ChEMBL 36 via Core Engine