SCHEMBL5228643

SCHEMBL5228643

O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc2ccsc2cn1

nearest known ligand 0.60

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRNA7 P36544 7/20 0.52
HTR3A P46098 4/20 0.52
HTR3E A5X5Y0 2/20 0.36
HTR3B O95264 2/20 0.36
HTR3D Q70Z44 2/20 0.36
HTR3C Q8WXA8 2/20 0.36
CHRNB4 P30926 1/20 0.35
CHRNA3 P32297 1/20 0.35
SMYD3 Q9H7B4 1/20 0.34
SCN9A Q15858 1/20 0.33
CTNNB1 P35222 1/20 0.33
WNT3A P56704 1/20 0.33
NAMPT P43490 1/20 0.33

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
SCHEMBL5226666 0.91 CHRNA7 (0.55) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL5917815 0.82 CHRNA7 (0.48) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL5227978 0.82 CHRNA7 (0.50) CHRNA7HTR3AHTR3EHTR3BHTR3D
Hydrochloric Acid SCHEMBL5231652 0.81 CHRNA7 (0.47) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL5918031 0.81 SMYD3 (0.36) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL843378 0.80 CHRNA7 (0.49) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL843572 0.80 CHRNA7 (0.52) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL5233301 0.80 CHRNA7 (0.32) CHRNA7HTR3ASCN9A
SCHEMBL5226834 0.79 HDAC6 (0.40) CHRNA7HTR3AHTR3EHTR3BHTR3D
SCHEMBL5917824 0.78 CHRNA7 (0.60) CHRNA7HTR3AHTR3EHTR3BHTR3D

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1425286-B1 SUBSTITUTED 7-AZA-[2.2.1]BICYCLOHEPTANES FOR THE TREATMENT OF DISEASES PHARMACIA & UPJOHN CO LLC (US) 2007-02-28 EP claimed
US-20060019984-A1 Treatment of diseases with alpha-7nACh receptor full agonists PFIZER INC 2006-01-26 US claimed
US-20050245504-A1 Treatment of diseases with combinations of alpha 7 Nicotinic Acetylcholine Receptor agonists and other compounds CORBETT JEFFREY W 2005-11-03 US claimed
US-20050107425-A1 Treatment of attention defecit hyperactivity disorder PFIZER INC 2005-05-19 US claimed
US-20060019984-A1 Treatment of diseases with alpha-7nACh receptor full agonists PFIZER INC 2006-01-26 US disclosed
US-20050245504-A1 Treatment of diseases with combinations of alpha 7 Nicotinic Acetylcholine Receptor agonists and other compounds CORBETT JEFFREY W 2005-11-03 US disclosed
US-20050107425-A1 Treatment of attention defecit hyperactivity disorder PFIZER INC 2005-05-19 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 (3 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-20050245504-A1 Treatment of diseases with combinations of alpha 7 Nicotinic Acetylcholine Receptor agonists and other compounds CHRNA7, CHRNG, CHRNE CHRNA7 1/4885HTR3A 497/4885HTR3E 673/4885
US-20060019984-A1 Treatment of diseases with alpha-7nACh receptor full agonists CHRNA7, CHRNA1, CHRNG CHRNA7 1/4885HTR3A 426/4885HTR3E 837/4885
US-20050107425-A1 Treatment of attention defecit hyperactivity disorder CHRNA7, CHRNA10, SLC18A3 CHRNA7 1/4885HTR3A 32/4885HTR3E 45/4885

“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.