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Compound Detail

CHEMBL2152265

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Nc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152265
Phase Preclinical
Structure Type MOL
InChI Key YWOJRGRRNWQSOH-UHFFFAOYSA-N
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.87
ALogP
3
HBA
2
HBD
67.6
PSA (Ų)
0.55
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 C18H14N4
MW 286.34
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 6.48
Kd 2 meas. best 7.12
Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 7.12 7.12 75.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.8 6.8 158.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.48 6.48 329.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor Kd = 75.0 nM 7.12 Binding affinity to TRKA by high throughput assay 22575050
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 158.0 nM 6.8 Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regener... 30095246
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 329.0 nM 6.48 Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regener... 30095246
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 329.0 nM 6.48 Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by... 35450378
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 4500.0 nM 5.35 Binding affinity to PI3Kalpha by high throughput assay 22575050

Literature References

PubMed DOI Target Context # Activities
30095246 10.1021/acs.jmedchem.7b01847 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 5
22575050 10.1021/jm3002982 High affinity nerve growth factor receptor 2
22575050 10.1021/jm3002982 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
22575050 10.1021/jm3002982 Unchecked 1
35450378 10.1021/acsmedchemlett.1c00630 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine