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Compound Detail

CHEMBL3289430

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Cc1nn(C)cc1-c1cc[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289430
Phase Preclinical
Structure Type MOL
InChI Key LNJKDWJFZASOPC-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

162.2
MW (Da)
1.12
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10N4
MW 162.20
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -2.53

Activity Summary

Ki 6 meas. best 5.2
Kd 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catechol O-methyltransferase
CHEMBL2023
 Ki 5.2 5.0 6300.0 2
Catechol O-methyltransferase
CHEMBL2023
 Kd 4.5 4.5 31622.8 1
Catechol O-methyltransferase
CHEMBL3286068
 Ki 4.2 4.2 63000.0 2
Catechol O-methyltransferase
CHEMBL2372
 Ki 3.8 3.8 158000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catechol O-methyltransferase Ki = 6300.0 nM 5.2 Inhibition of catalytic activity of human cloned COMT expressed in Escherichia c... 24847974
Catechol O-methyltransferase Ki = 15848.93 nM 4.8 Inhibition of catalytic activity of human cloned COMT expressed in Escherichia c... 24847974
Catechol O-methyltransferase Kd = 31622.78 nM 4.5 Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface pla... 24847974
Catechol O-methyltransferase Ki = 63000.0 nM 4.2 Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli usi... 24847974
Catechol O-methyltransferase Ki = 63095.73 nM 4.2 Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli usi... 24847974
Catechol O-methyltransferase Ki = 158000.0 nM 3.8 Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using... 24847974
Catechol O-methyltransferase Ki = 158489.32 nM 3.8 Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using... 24847974

Literature References

PubMed DOI Target Context # Activities
24847974 10.1021/jm500475k Catechol O-methyltransferase 9

Data from ChEMBL 36 via Core Engine