SCHEMBL1177871

SCHEMBL1177871

CN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(c1cccc3cnccc13)C2

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 11/20 0.37
P2RX7 Q99572 1/20 0.34
CYP3A4 P08684 4/20 0.33
CYP2C9 P11712 1/20 0.31
SLC22A12 Q96S37 1/20 0.31
ROCK2 O75116 2/20 0.31
ROCK1 Q13464 2/20 0.31
CCNE1 P24864 1/20 0.30
CDK2 P24941 1/20 0.30
CDK5 Q00535 1/20 0.30
MEN1 O00255 1/20 0.30
ALDH1A1 P00352 1/20 0.30
MAPK1 P28482 1/20 0.30
KMT2A Q03164 1/20 0.30
GAA P10253 1/20 0.30
MAPT P10636 1/20 0.30
HTT P42858 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Fumaric Acid SCHEMBL1177870 0.76 KDM4E (0.41) TRPV1P2RX7ROCK2ROCK1
SCHEMBL4592572 0.71 MTNR1A (0.39) CYP2C9MEN1MAPK1KMT2A
SCHEMBL1177747 0.71 HCRTR2 (0.39)
SCHEMBL1177445 0.70 KCNH2 (0.35)
SCHEMBL1177414 0.70 KCNH2 (0.35)
SCHEMBL1178031 0.69 KCNH2 (0.34)
SCHEMBL1177349 0.69 KCNH2 (0.36)
SCHEMBL1177802 0.69 ROCK2 (0.42) CYP3A4CYP2C9ROCK2ROCK1
SCHEMBL1177800 0.69 ROCK2 (0.42) CYP3A4CYP2C9ROCK2ROCK1
SCHEMBL1178259 0.69 HCRTR2 (0.36) ALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110112139-A1 NOVEL 8-AZA-BICYCLO[3.2.1]OCTANE DERIVATIVES AND THEIR USE AS MONOAMINE NEUROTRANSMITTER RE-UPTAKE INHIBITORS PETERS DAN 2011-05-12 US disclosed
US-7888358-B2 Serotonine, dopamine and norendrenaline receptors; antidepressants, anxiolytic agents, eating disorders; obesity; bipolar; drug abuse; neurodegenerative diseases NEUROSEARCH A/S (DK) 2011-02-15 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110112139-A1 NOVEL 8-AZA-BICYCLO[3.2.1]OCTANE DERIVATIVES AND THEIR USE AS MONOAMINE NEUROTRANSMITTER RE-UPTAKE INHIBITORS SLC18A2, SLC18A3, SLC6A2 TRPV1 2260/4885P2RX7 356/4885CYP3A4 499/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.