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Compound Detail

CHEMBL556450

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Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556450
Phase Preclinical
Structure Type MOL
InChI Key YGQQBKYVKLZEMA-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.57
ALogP
5
HBA
0
HBD
38.9
PSA (Ų)
0.51
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 C23H24FN5
MW 389.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.90

Activity Summary

IC50 6 meas. best 6.09
Ki 4 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Ki 8.16 8.16 6.9 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.09 6.09 809.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.42 5.42 3849.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.28 5.2733 5219.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 6.9 nM 8.16 Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... 19553115
Histamine H1 receptor Ki = 6.9 nM 8.16 Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... 20347297
Histamine H1 receptor Ki = 6.9 nM 8.16 Antagonist activity at histamine H1 receptor 22153347
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 809.0 nM 6.09 Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay 19553115
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 809.0 nM 6.09 Inhibition of human ERG channel by electrophysiology assay 20347297
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 809.0 nM 6.09 Inhibition of human Erg by whole cell patch clamp electrophysiology 22153347
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 3849.0 nM 5.42 Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells ... 19553115
Cytochrome P450 2D6 IC50 = 5219.0 nM 5.28 Inhibition of CYP2D6 19553115
Cytochrome P450 2D6 IC50 = 5400.0 nM 5.27 Inhibition of CYP2D6 20347297
Cytochrome P450 2D6 IC50 = 5400.0 nM 5.27 Inhibition of CYP2D6 22153347

Literature References

PubMed DOI Target Context # Activities
19553115 10.1016/j.bmcl.2009.05.086 Unchecked 5
22153347 10.1016/j.bmcl.2011.10.115 Unchecked 5
20347297 10.1016/j.bmcl.2010.03.027 Voltage-gated inwardly rectifying potassium channel KCNH2 2
19553115 10.1016/j.bmcl.2009.05.086 Voltage-gated inwardly rectifying potassium channel KCNH2 2
20347297 10.1016/j.bmcl.2010.03.027 Cytochrome P450 2D6 1
22153347 10.1016/j.bmcl.2011.10.115 ADMET 1
22153347 10.1016/j.bmcl.2011.10.115 Brain 1
22153347 10.1016/j.bmcl.2011.10.115 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22153347 10.1016/j.bmcl.2011.10.115 Cytochrome P450 3A4 1
22153347 10.1016/j.bmcl.2011.10.115 Cytochrome P450 2D6 1
22153347 10.1016/j.bmcl.2011.10.115 Muscarinic acetylcholine receptor M1 1
22153347 10.1016/j.bmcl.2011.10.115 Histamine H1 receptor 1
20347297 10.1016/j.bmcl.2010.03.027 Histamine H1 receptor 1
20347297 10.1016/j.bmcl.2010.03.027 Muscarinic acetylcholine receptor M1 1
20347297 10.1016/j.bmcl.2010.03.027 Cytochrome P450 3A4 1
20347297 10.1016/j.bmcl.2010.03.027 No relevant target 1
19553115 10.1016/j.bmcl.2009.05.086 Cytochrome P450 3A4 1
19553115 10.1016/j.bmcl.2009.05.086 Brain 1
19553115 10.1016/j.bmcl.2009.05.086 ADMET 1
19553115 10.1016/j.bmcl.2009.05.086 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine