SCHEMBL3886902

SCHEMBL3886902

O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 3/20 0.59
ALDH1A1 P00352 2/20 0.52
TP53 P04637 1/20 0.52
PDE6D O43924 3/20 0.51
NPSR1 Q6W5P4 2/20 0.50
POLB P06746 1/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.49
CACNA1H O95180 1/20 0.49
CACNA2D1 P54289 1/20 0.49
CACNA1B Q00975 1/20 0.49
CACNB1 Q02641 1/20 0.49
CACNA1C Q13936 1/20 0.49

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
SCHEMBL3892502 0.84 ALDH1A1 (0.61) ALDH1A1NPSR1POLBMEN1KMT2A
SCHEMBL7168715 0.83 HTR3A (0.81) HTR3AALDH1A1
SCHEMBL15568031 0.82 HTR3A (0.66) HTR3AALDH1A1TP53MEN1KMT2A
SCHEMBL15569479 0.79 HTR3A (0.58) HTR3AALDH1A1PDE6DNPSR1POLB
SCHEMBL4435849 0.79 HTR3A (0.67) HTR3AALDH1A1SMN1; SMN2
SCHEMBL15474498 0.78 PDE6D (0.66) HTR3APDE6DMEN1KMT2A
SCHEMBL10967129 0.77 HTR3A (0.71) HTR3A
SCHEMBL7341277 0.77 HTR3A (0.75) HTR3AALDH1A1MEN1KMT2A
SCHEMBL15568472 0.75 HTR3A (0.57) HTR3AALDH1A1PDE6DMEN1KMT2A
Lerisetron SCHEMBL141124 0.74 HTR3A (1.00) HTR3A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1670775-A4 PIPERAZINE SUBTITUTED COMPOUNDS USED AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD (CA) 2009-04-22 EP claimed
US-7186726-B2 Preferentially substituted calcium channel blockers NEUROMED PHARMACEUTICALS LTD. (CA) 2007-03-06 US claimed
JP-2007504174-A 2007-03-01 JP claimed
EP-1670775-A1 PIPERAZINE SUBTITUTED COMPOUNDS USED AS CALCIUM CHANNEL BLOCKERS Neuromed Pharmaceuticals, Ltd. (CA) 2006-06-21 EP claimed
WO-2005021523-A1 PIPERAZINE SUBSTITUTED COMPOUNDS USED AS CALCIUM CHANNEL BLOCKERS NEUROMED TECHNOLOGIES, INC. (CA) 2005-03-10 WO claimed
US-20040147529-A1 Preferentially substituted calcium channel blockers ZALICUS PHARMACEUTICALS LTD. (CA) 2004-07-29 US claimed
US-20080300262-A1 Combination Therapy for Relief of Pain ZALICUS PHARMACEUTICALS LTD. (CA) 2008-12-04 US disclosed
EP-1871372-A1 COMBINATION THERAPY COMPRISING AN N-TYPE CALCIUM CHANNEL BLOCKER FOR THE ALLEVIATION OF PAIN Neuromed Pharmaceuticals, Ltd. (CA) 2008-01-02 EP disclosed
US-7186726-B2 Preferentially substituted calcium channel blockers NEUROMED PHARMACEUTICALS LTD. (CA) 2007-03-06 US disclosed
WO-2006105670-A1 COMBINATION THERAPY COMPRISING AN N-TYPE CALCIUM CHANNEL BLOCKER FOR THE ALLEVIATION OF PAIN NEUROMED PHARMACEUTICALS LTD. (CA) 2006-10-12 WO disclosed
US-20040147529-A1 Preferentially substituted calcium channel blockers ZALICUS PHARMACEUTICALS LTD. (CA) 2004-07-29 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 (2 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-20040147529-A1 Preferentially substituted calcium channel blockers CACNA1B, CACNA1C, CACNA1D HTR3A 429/4885ALDH1A1 3720/4885TP53 4529/4885
US-20080300262-A1 Combination Therapy for Relief of Pain CACNA1B, TRPV1, ORAI1 HTR3A 398/4885ALDH1A1 4513/4885TP53 4770/4885

“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.