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Compound Detail

CHEMBL1645552

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Cc1nccc2c1[nH]c1cc(OCc3cccnc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645552
Phase Preclinical
Structure Type MOL
InChI Key DBVRCFMRLBRLQE-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
4.00
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O
MW 289.34
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 5.0
Ki 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 7.6 7.6 24.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.0 5.0 10000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.585 24000.0 2
T98G
CHEMBL614775
 IC50 4.54 4.54 29000.0 1
Hs 683
CHEMBL612596
 IC50 4.52 4.52 30000.0 2
OE33
CHEMBL1075556
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 24.9 nM 7.6 Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus... 21183355
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 10000.0 nM 5.0 Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein ... 22770529
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 10000.0 nM 5.0 Radiometric Protein Kinase Assay: A radiometric protein kinase assay (33PanQinas... -
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 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
T98G IC50 = 29000.0 nM 4.54 Growth inhibition of human T98G cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 30000.0 nM 4.52 Growth inhibition of human Hs 683 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 30000.0 nM 4.52 Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy 25747498
OE33 IC50 = 31000.0 nM 4.51 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
21183355 10.1016/j.bmc.2010.11.041 Amine oxidase [flavin-containing] A 1
21183355 10.1016/j.bmc.2010.11.041 Amine oxidase [flavin-containing] B 1
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