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Compound Detail

CHEMBL3753955

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N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753955
Phase Preclinical
Structure Type MOL
InChI Key YMYYQRZCCKBFBE-MDWZMJQESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
3.63
ALogP
2
HBA
1
HBD
52.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3
MW 245.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.14

Activity Summary

IC50 4 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF20A
CHEMBL2021753
 IC50 6.08 5.975 830.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.26 5.26 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF20A IC50 = 830.0 nM 6.08 Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPa... 26778612
Kinesin-like protein KIF20A IC50 = 1350.0 nM 5.87 Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolat... 26778612
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 5500.0 nM 5.26 Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli ... 27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 5500.0 nM 5.26 Inhibition of DYRK1A (unknown origin) 29985601

Literature References

PubMed DOI Target Context # Activities
26778612 10.1016/j.bmc.2015.12.042 Kinesin-like protein KIF20A 4
26778612 10.1016/j.bmc.2015.12.042 NON-PROTEIN TARGET 3
26778612 10.1016/j.bmc.2015.12.042 HT-29 2
30015072 10.1016/j.ejmech.2018.07.011 hTERT-BJ 2
26778612 10.1016/j.bmc.2015.12.042 MCF7 2
26778612 10.1016/j.bmc.2015.12.042 NCI-H460 2
26778612 10.1016/j.bmc.2015.12.042 KB 2
26778612 10.1016/j.bmc.2015.12.042 Unchecked 2
26778612 10.1016/j.bmc.2015.12.042 MDA-MB-231 1
26778612 10.1016/j.bmc.2015.12.042 A549 1
26778612 10.1016/j.bmc.2015.12.042 K562 1
26778612 10.1016/j.bmc.2015.12.042 HepG2 1
27676471 10.1016/j.ejmech.2016.08.069 Unchecked 1
27676471 10.1016/j.ejmech.2016.08.069 Cyclin-dependent kinase 5/CDK5 activator 1 1
27676471 10.1016/j.ejmech.2016.08.069 Glycogen synthase kinase-3 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity protein kinase CLK1 1
29985601 10.1021/acs.jmedchem.8b00185 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine