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Compound Detail

CHEMBL404678

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CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404678
Phase Preclinical
Structure Type MOL
InChI Key XRJCFZUOXQVWGF-NWILIBCHSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
5.04
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.71
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O
MW 360.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.58
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.0 9.0 1.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.58 5.58 2600.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.73 4.73 18600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.0 nM 9.0 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461
Cytochrome P450 1A2 IC50 = 2600.0 nM 5.58 Inhibition of human recombinant CYP1A2 18249473
Leishmania amazonensis IC50 = 18600.0 nM 4.73 Antileishmanial activity against Leishmania amazonensis IFLA/BR/1967/PH-8 promas... 24321832

Literature References

PubMed DOI Target Context # Activities
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase 1 4
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 1A2 3
20346654 10.1016/j.bmcl.2010.02.089 17-beta-hydroxysteroid dehydrogenase type 3 3
- 10.1007/s00044-013-0780-4 Unchecked 3
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 3A4 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2D6 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2B6 2
18234497 10.1016/j.bmcl.2007.12.068 J774.A1 2
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase type 2 2
24321832 10.1016/j.ejmech.2013.11.011 Trypanothione reductase 2
23800686 10.1016/j.bmcl.2013.05.080 NON-PROTEIN TARGET 1
24321832 10.1016/j.ejmech.2013.11.011 Trypanosoma cruzi 1
24321832 10.1016/j.ejmech.2013.11.011 Leishmania amazonensis 1
24321832 10.1016/j.ejmech.2013.11.011 ADMET 1
24321832 10.1016/j.ejmech.2013.11.011 Unchecked 1
24321832 10.1016/j.ejmech.2013.11.011 Glutathione reductase, mitochondrial 1
21417461 10.1021/jm101404k Unchecked 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2C9 1
18249473 10.1016/j.ejmech.2007.10.034 No relevant target 1

Data from ChEMBL 36 via Core Engine