SCHEMBL5027752

SCHEMBL5027752

COc1cc(CN2CCN(C(=O)CCCCCCCC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC

nearest known ligand 0.82

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.64
CYP2C9 P11712 2/20 0.62
ALDH1A1 P00352 1/20 0.62
CYP3A4 P08684 1/20 0.62
KDM4E B2RXH2 1/20 0.59
MEN1 O00255 1/20 0.59
ALOX15 P16050 1/20 0.59
TSHR P16473 1/20 0.59
CYP2C19 P33261 1/20 0.59
KMT2A Q03164 1/20 0.59
HSD17B10 Q99714 1/20 0.59
POLB P06746 1/20 0.55
CACNA2D1 P54289 1/20 0.52
CACNA1B Q00975 1/20 0.52
CACNB1 Q02641 1/20 0.52
CACNA1C Q13936 1/20 0.52

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
SCHEMBL5076819 0.91 KCNH2 (0.77) KCNH2CYP2C9ALDH1A1CYP3A4KDM4E
SCHEMBL13097845 0.79 KDM4E (0.70) CYP2C9ALDH1A1CYP3A4KDM4EMEN1
SCHEMBL11842158 0.79 KCNH2 (0.67) KCNH2CYP2C9ALDH1A1CYP3A4KDM4E
SCHEMBL5065794 0.78 ALDH1A1 (0.66) CYP2C9ALDH1A1CYP3A4KDM4EMEN1
Hydrochloric Acid SCHEMBL11844008 0.78 KCNH2 (0.65) KCNH2CYP2C9ALDH1A1CYP3A4KDM4E
SCHEMBL5076795 0.78 KCNH2 (1.00) KCNH2CACNA1C
Fumaric Acid SCHEMBL11840471 0.78 KCNH2 (0.57) KCNH2CYP2C9ALDH1A1CYP3A4KDM4E
SCHEMBL5024663 0.77 KCNH2 (0.61) KCNH2CACNA1C
SCHEMBL5026297 0.77 KCNH2 (0.60) KCNH2ALDH1A1KDM4ECACNA1C
SCHEMBL10520895 0.76 POLB (0.83) CYP2C9ALDH1A1CYP3A4KDM4EMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1611116-A2 CALCIUM CHANNEL INHIBITORS COMPRISING BENZHYDRIL SPACED FROM PIPERAZINE Neuromed Technologies, Inc. (CA) 2006-01-04 EP claimed
US-20040266784-A1 Calcium channel inhibitors comprising benzhydril spaced from piperazine ZALICUS PHARMACEUTICALS LTD. (CA) 2004-12-30 US claimed
WO-2004089922-A2 CALCIUM CHANNEL INHIBITORS COMPRISING BENZHYDRIL SPACED FROM PIPERAZINE NEUROMED TECHNOLOGIES, INC. (CA) 2004-10-21 WO 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
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

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-20040266784-A1 Calcium channel inhibitors comprising benzhydril spaced from piperazine CACNA1C, CACNA1F, CACNA1D KCNH2 42/4885CYP2C9 3816/4885ALDH1A1 2967/4885
US-20080300262-A1 Combination Therapy for Relief of Pain CACNA1B, TRPV1, ORAI1 KCNH2 109/4885CYP2C9 4533/4885ALDH1A1 4513/4885

“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.