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Compound Detail

CHEMBL1779058

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O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779058
Phase Preclinical
Structure Type MOL
InChI Key HJKLOGARPBXZTP-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.55
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22FNO2
MW 339.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.20

Activity Summary

Ki 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 Ki 7.26 7.26 55.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.03 7.03 93.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.68 6.68 209.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.76 5.76 1724.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.71 5.71 1958.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.62 5.62 2372.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 27.0 nM 7.57 Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenat... 21555222
Unchecked Ki = 55.0 nM 7.26 Displacement of [3H]DTG from sigma 2 receptor in rat brain homogenate 21555222
D(4) dopamine receptor Ki = 93.0 nM 7.03 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK ce... 21555222
D(1A) dopamine receptor Ki = 209.0 nM 6.68 Displacement of [3H]SCH233930 from human D1 receptor expressed in HEK cells 21555222
D(2) dopamine receptor Ki = 1724.0 nM 5.76 Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK ce... 21555222
D(3) dopamine receptor Ki = 1958.0 nM 5.71 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK ce... 21555222
Histamine H1 receptor Ki = 2372.0 nM 5.62 Antagonist activity at histamine H1 receptor 21555222
Histamine H1 receptor Ki = 2372.0 nM 5.62 Binding affinity to Histamine H1 receptor 22959245

Literature References

PubMed DOI Target Context # Activities
21555222 10.1016/j.bmcl.2011.04.098 D(1B) dopamine receptor 3
21555222 10.1016/j.bmcl.2011.04.098 D(1A) dopamine receptor 2
21555222 10.1016/j.bmcl.2011.04.098 D(2) dopamine receptor 2
21555222 10.1016/j.bmcl.2011.04.098 D(3) dopamine receptor 2
21555222 10.1016/j.bmcl.2011.04.098 D(4) dopamine receptor 2
22959245 10.1016/j.bmcl.2012.08.046 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 1A 1
22959245 10.1016/j.bmcl.2012.08.046 Kappa-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Mu-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Sodium-dependent dopamine transporter 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H1 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H3 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2B 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2C 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 5A 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 6 1
21555222 10.1016/j.bmcl.2011.04.098 Sigma non-opioid intracellular receptor 1 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-2A adrenergic receptor 1
21555222 10.1016/j.bmcl.2011.04.098 5-hydroxytryptamine receptor 1A 1
21555222 10.1016/j.bmcl.2011.04.098 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine