SCHEMBL5995465

SCHEMBL5995465

c1ccc(CN2CC3Cc4ccccc4C(C3)C2)cc1

nearest known ligand 0.57

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 5/20 0.47
GRIN1 Q05586 1/20 0.47
GRIN2B Q13224 1/20 0.47
CHRNB2 P17787 1/20 0.46
CHRNA4 P43681 1/20 0.46
FUCA1 P04066 2/20 0.45
DRD2 P14416 1/20 0.43
DRD3 P35462 1/20 0.43
MC4R P32245 1/20 0.40
S1PR1 P21453 1/20 0.40
S1PR5 Q9H228 1/20 0.40

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
Hydrochloric Acid SCHEMBL5996575 0.98 SIGMAR1 (0.46) SIGMAR1GRIN1GRIN2BCHRNB2CHRNA4
SCHEMBL11651367 0.89 SIGMAR1 (0.51) SIGMAR1GRIN1GRIN2B
SCHEMBL5995135 0.84 ESR1 (0.53) SIGMAR1GRIN1GRIN2BCHRNB2CHRNA4
SCHEMBL5996694 0.84 CHRNB2 (0.49) SIGMAR1CHRNB2CHRNA4FUCA1DRD2
Hydrochloric Acid SCHEMBL5997163 0.83 CHRNB2 (0.48) SIGMAR1CHRNB2CHRNA4FUCA1DRD2
Hydrochloric Acid SCHEMBL7137769 0.83 ESR1 (0.52) SIGMAR1GRIN1GRIN2BCHRNB2CHRNA4
SCHEMBL6777528 0.83 SLC6A2 (0.43) FUCA1DRD2DRD3MC4RS1PR1
Hydrochloric Acid SCHEMBL6773315 0.82 SLC6A2 (0.43) FUCA1DRD2DRD3MC4RS1PR1
SCHEMBL5996431 0.81 DRD3 (0.52) SIGMAR1GRIN1GRIN2BDRD2DRD3
SCHEMBL5997736 0.81 CHRNB2 (0.52) SIGMAR1GRIN1GRIN2BCHRNB2CHRNA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7122534-B2 Aryl fused azapolycyclic compounds PFIZER INC (US) 2006-10-17 US claimed
US-20050250806-A1 Nicotinic acetylcholine receptor antagonists in the treatment of restless legs syndrome PFIZER INC 2005-11-10 US claimed
EP-1439836-A1 NICOTINIC ACETYLCHOLINE RECEPTOR AGONISTS IN THE TREATMENT OF RESTLESS LEGS SYNDROME Pfizer Products Inc. (US) 2004-07-28 EP claimed
EP-1076650-B1 ARYL FUSED AZAPOLYCYCLIC COMPOUNDS PFIZER PROD INC (US) 2004-02-04 EP claimed
US-20030134844-A1 Nicontinic acetylcholine receptor antagonists in the treatment of restless legs syndrome PFIZER INC. 2003-07-17 US claimed
WO-2003037329-A1 NICOTINIC ACETYLCHOLINE RECEPTOR AGONISTS IN THE TREATMENT OF RESTLESS LEGS SYNDROME PFIZER PRODUCTS INC. (US) 2003-05-08 WO claimed
US-20050250806-A1 Nicotinic acetylcholine receptor antagonists in the treatment of restless legs syndrome PFIZER INC 2005-11-10 US disclosed
US-20040167149-A1 Aryl fused azapolycyclic compounds PFIZER INC 2004-08-26 US disclosed
US-6706702-B2 FOR THERAPY OF NEUROLOGICAL AND PSYCHOLOGICAL DISORDERS PFIZER INC. 2004-03-16 US disclosed
EP-1076650-B1 ARYL FUSED AZAPOLYCYCLIC COMPOUNDS PFIZER PROD INC (US) 2004-02-04 EP disclosed
US-20030134844-A1 Nicontinic acetylcholine receptor antagonists in the treatment of restless legs syndrome PFIZER INC. 2003-07-17 US disclosed
US-6462035-B1 BINDING TO NEURONAL NICOTINIC ACETYLCHOLINE SPECIFIC RECEPTOR; MODULATING CHOLINERGIC FUNCTION; REDUCING NICOTINE ADDICTION; INFLAMMATORY AND IRRITABLE BOWEL SYNDROME, SPASTIC DYSTONIA, CHRONIC AND ACUTE PAIN, EATING DISORDERS PFIZER INC. 2002-10-08 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-20030134844-A1 Nicontinic acetylcholine receptor antagonists in the treatment of restless legs syndrome CHRNA5, CHRNA1, CHRNA7 SIGMAR1 555/4885GRIN1 111/4885GRIN2B 156/4885
US-20040167149-A1 Aryl fused azapolycyclic compounds GRIN2C, GRIN2A, NR3C1 SIGMAR1 519/4885GRIN1 5/4885GRIN2B 9/4885
US-20050250806-A1 Nicotinic acetylcholine receptor antagonists in the treatment of restless legs syndrome CHRNA5, CHRNA1, CHRNA2 SIGMAR1 603/4885GRIN1 215/4885GRIN2B 212/4885

“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.