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Compound Detail

CHEMBL4286130

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CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286130
Phase Preclinical
Structure Type MOL
InChI Key GPWFEKSGAWXQOP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.44
ALogP
5
HBA
2
HBD
81.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O2
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.50

Activity Summary

Ki 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 5.32 5.32 4800.0 1
Aurora kinase B/Inner centromere protein
CHEMBL3430907
 Ki 5.26 5.26 5500.0 1
Aurora kinase A
CHEMBL4722
 Ki 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 4800.0 nM 5.32 Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as ... 29764757
Aurora kinase B/Inner centromere protein Ki = 5500.0 nM 5.26 Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end res... 29764757
Aurora kinase A Ki = 14900.0 nM 4.83 Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using ... 29764757

Literature References

PubMed DOI Target Context # Activities
29764757 10.1016/j.bmc.2018.04.033 Aurora kinase A 2
29764757 10.1016/j.bmc.2018.04.033 Dual specificity protein kinase TTK 2
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase ABL1 1
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase Fyn 1
29764757 10.1016/j.bmc.2018.04.033 Glycogen synthase kinase-3 beta 1
29764757 10.1016/j.bmc.2018.04.033 Insulin receptor 1
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase Lck 1
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase Lyn 1
29764757 10.1016/j.bmc.2018.04.033 MAP kinase-activated protein kinase 2 1
29764757 10.1016/j.bmc.2018.04.033 Hepatocyte growth factor receptor 1
29764757 10.1016/j.bmc.2018.04.033 Ribosomal protein S6 kinase alpha-5 1
29764757 10.1016/j.bmc.2018.04.033 Mitogen-activated protein kinase 14 1
29764757 10.1016/j.bmc.2018.04.033 Unchecked 1
29764757 10.1016/j.bmc.2018.04.033 Protein kinase C zeta type 1
29764757 10.1016/j.bmc.2018.04.033 Serine/threonine-protein kinase D2 1
29764757 10.1016/j.bmc.2018.04.033 MAP kinase-activated protein kinase 5 1
29764757 10.1016/j.bmc.2018.04.033 Ribosomal protein S6 kinase alpha-1 1
29764757 10.1016/j.bmc.2018.04.033 Proto-oncogene tyrosine-protein kinase Src 1
29764757 10.1016/j.bmc.2018.04.033 Aurora kinase B 1
29764757 10.1016/j.bmc.2018.04.033 No relevant target 1

Data from ChEMBL 36 via Core Engine