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Compound Detail

CHEMBL2164709

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Cc1nccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164709
Phase Preclinical
Structure Type MOL
InChI Key RRSQKKMTIRLMGU-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
6.13
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O
MW 378.48
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 8 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 4.8 4.795 16000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.65 18000.0 2
Hs 683
CHEMBL612596
 IC50 4.48 4.48 33000.0 2
T98G
CHEMBL614775
 IC50 4.44 4.44 36000.0 1
OE33
CHEMBL1075556
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 16000.0 nM 4.8 Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein ... 22770529
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 16300.0 nM 4.79 Radiometric Protein Kinase Assay: A radiometric protein kinase assay (33PanQinas... -
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Growth inhibition of human U373 cells after 3 days by MTT assay 22770529
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 Growth inhibition of human OE21 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 33000.0 nM 4.48 Growth inhibition of human Hs 683 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 33000.0 nM 4.48 Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy 25747498
T98G IC50 = 36000.0 nM 4.44 Growth inhibition of human T98G cells after 3 days by MTT assay 22770529
OE33 IC50 = 40000.0 nM 4.4 Growth inhibition of human OE33 cells after 3 days by MTT assay 22770529

Literature References

PubMed DOI Target Context # Activities
22770529 10.1021/jm300542e NON-PROTEIN TARGET 2
22770529 10.1021/jm300542e Unchecked 1
22770529 10.1021/jm300542e No relevant target 1
22770529 10.1021/jm300542e Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
22770529 10.1021/jm300542e OE33 1
22770529 10.1021/jm300542e Hs 683 1
22770529 10.1021/jm300542e T98G 1
25747498 10.1016/j.ejmech.2015.02.044 Hs 683 1

Data from ChEMBL 36 via Core Engine