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Compound Detail

CHEMBL5570490

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c1cc(-c2c[nH]c3cc4cnccc4cc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570490
Phase Preclinical
Structure Type MOL
InChI Key DFIYULDPYGDCHT-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
3.78
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3
MW 245.28
Aromatic Rings 4
Heavy Atoms 19
NP-Likeness -0.25

Activity Summary

EC50 5 meas. best 5.14
IC50 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 7.12 7.12 76.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.32 6.32 479.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.29 6.29 513.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.16 6.16 693.0 1
HCT-116
CHEMBL394
 EC50 5.14 5.14 7300.0 1
TERT-RPE1
CHEMBL615013
 EC50 5.11 5.11 7800.0 1
U2OS
CHEMBL615023
 EC50 4.95 4.95 11200.0 1
SH-SY5Y
CHEMBL614910
 EC50 4.7 4.7 20000.0 1
HBL-100
CHEMBL614811
 EC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase haspin IC50 = 76.0 nM 7.12 Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expre... 38320389
Serine/threonine-protein kinase pim-1 IC50 = 479.0 nM 6.32 Inhibition of human recombinant PIM-1 expressed in bacteria using histone H1 as ... 38320389
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 513.0 nM 6.29 Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed... 38320389
Dual specificity protein kinase CLK1 IC50 = 693.0 nM 6.16 Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as... 38320389
HCT-116 EC50 = 7300.0 nM 5.14 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38320389
TERT-RPE1 EC50 = 7800.0 nM 5.11 Cytotoxicity against human TERT-RPE1 cells assessed as reduction in cell viabili... 38320389
U2OS EC50 = 11200.0 nM 4.95 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 38320389
SH-SY5Y EC50 = 20000.0 nM 4.7 Antiproliferative activity against human SH-SY5Y cells assessed as reduction in ... 38320389
HBL-100 EC50 = 24100.0 nM 4.62 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 5
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 Serine/threonine-protein kinase pim-1 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 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