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Compound Detail

CHEMBL5594716

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CCn1ncc2cc3cnccc3c(N)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594716
Phase Preclinical
Structure Type MOL
InChI Key MKIBPXQINSGGJY-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

212.3
MW (Da)
2.19
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N4
MW 212.26
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.11

Activity Summary

EC50 5 meas. best 6.52
IC50 3 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 7.21 7.21 62.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.6 6.6 250.0 1
TERT-RPE1
CHEMBL615013
 EC50 6.52 6.52 300.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.25 6.25 564.0 1
HCT-116
CHEMBL394
 EC50 5.92 5.92 1200.0 1
SH-SY5Y
CHEMBL614910
 EC50 5.92 5.92 1200.0 1
U2OS
CHEMBL615023
 EC50 5.57 5.57 2700.0 1
HBL-100
CHEMBL614811
 EC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase haspin IC50 = 62.0 nM 7.21 Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expre... 38320389
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 250.0 nM 6.6 Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed... 38320389
TERT-RPE1 EC50 = 300.0 nM 6.52 Cytotoxicity against human TERT-RPE1 cells assessed as reduction in cell viabili... 38320389
Dual specificity protein kinase CLK1 IC50 = 564.0 nM 6.25 Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as... 38320389
HCT-116 EC50 = 1200.0 nM 5.92 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38320389
SH-SY5Y EC50 = 1200.0 nM 5.92 Antiproliferative activity against human SH-SY5Y cells assessed as reduction in ... 38320389
U2OS EC50 = 2700.0 nM 5.57 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 38320389
HBL-100 EC50 = 7300.0 nM 5.14 Antiproliferative activity against human HBL-100 cells assessed as reduction in ... 38320389

Literature References

PubMed DOI Target Context # Activities
38320389 10.1016/j.bmc.2024.117619 U2OS 7
38320389 10.1016/j.bmc.2024.117619 Serine/threonine-protein kinase haspin 4
38320389 10.1016/j.bmc.2024.117619 Dual specificity protein kinase CLK1 3
38320389 10.1016/j.bmc.2024.117619 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
38320389 10.1016/j.bmc.2024.117619 CDK9/cyclin T1 2
38320389 10.1016/j.bmc.2024.117619 Glycogen synthase kinase-3 beta 2
38320389 10.1016/j.bmc.2024.117619 Casein kinase I isoform epsilon 2
38320389 10.1016/j.bmc.2024.117619 Cyclin-dependent kinase 5/CDK5 activator 1 2
38320389 10.1016/j.bmc.2024.117619 Serine/threonine-protein kinase pim-1 2
38320389 10.1016/j.bmc.2024.117619 Unchecked 1
38320389 10.1016/j.bmc.2024.117619 TERT-RPE1 1
38320389 10.1016/j.bmc.2024.117619 HBL-100 1
38320389 10.1016/j.bmc.2024.117619 HCT-116 1
38320389 10.1016/j.bmc.2024.117619 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine