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Compound Detail

CHEMBL2079612

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C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079612
Phase Preclinical
Structure Type MOL
InChI Key KMPWYEUPVWOPIM-AREIWFIDSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.16
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O
MW 294.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.88

Activity Summary

Ki 12 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 Ki 6.0 5.2533 1000.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 Ki = 1000.0 nM 6.0 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 2600.0 nM 5.58 Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formati... 8487254
Cytochrome P450 2D6 Ki = 3500.0 nM 5.46 Apparent inhibitory constant (Ki) for Bufuralol 1'-hydroxylation by human liver ... 8487254
Cytochrome P450 2D6 Ki = 3500.0 nM 5.46 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 3500.0 nM 5.46 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 5400.0 nM 5.27 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 7300.0 nM 5.14 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 7500.0 nM 5.12 Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = ... 8487254
Cytochrome P450 2D6 Ki = 7500.0 nM 5.12 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 9300.0 nM 5.03 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 16000.0 nM 4.8 Inhibition of 1'-hydroxybufuralol formation by human liver microsomes 8487254
Cytochrome P450 2D6 Ki = 25000.0 nM 4.6 Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formati... 8487254

Literature References

PubMed DOI Target Context # Activities
8487254 10.1021/jm00061a004 Cytochrome P450 2D6 12

Data from ChEMBL 36 via Core Engine