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Compound Detail

CHEMBL1645546

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COCCOc1ccc2c(c1)[nH]c1c(C)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645546
Phase Preclinical
Structure Type MOL
InChI Key HSBQAAURJDHACO-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.05
ALogP
3
HBA
1
HBD
47.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O2
MW 256.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.18

Activity Summary

IC50 8 meas. best 4.81
Ki 1 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 7.53 7.53 29.5 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 4.81 4.805 15500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.28 4.235 53000.0 2
Hs 683
CHEMBL612596
 IC50 4.28 4.28 53000.0 2
T98G
CHEMBL614775
 IC50 4.21 4.21 61000.0 1
OE33
CHEMBL1075556
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 29.5 nM 7.53 Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus... 21183355
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 15500.0 nM 4.81 Radiometric Protein Kinase Assay: A radiometric protein kinase assay (33PanQinas... -
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
NON-PROTEIN TARGET IC50 = 53000.0 nM 4.28 Growth inhibition of human OE21 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 53000.0 nM 4.28 Growth inhibition of human Hs 683 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 53000.0 nM 4.28 Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy 25747498
T98G IC50 = 61000.0 nM 4.21 Growth inhibition of human T98G cells after 3 days by MTT assay 22770529
NON-PROTEIN TARGET IC50 = 64000.0 nM 4.19 Growth inhibition of human U373 cells after 3 days by MTT assay 22770529
OE33 IC50 = 66000.0 nM 4.18 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