SCHEMBL5017474

SCHEMBL5017474

CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 12/20 1.00
ALDH1A1 P00352 5/20 0.55
MAPT P10636 3/20 0.55
KDM4E B2RXH2 3/20 0.55
GAA P10253 2/20 0.55
TSHR P16473 2/20 0.55
LMNA P02545 1/20 0.55
POLB P06746 1/20 0.55
THRB P10828 1/20 0.55
HPGD P15428 1/20 0.55
HSD17B10 Q99714 1/20 0.51
TDP1 Q9NUW8 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
SCHEMBL8302086 0.91 KCNH2 (0.82) KCNH2ALDH1A1MAPTKDM4EGAA
SCHEMBL5024658 0.88 KCNH2 (1.00) KCNH2
SCHEMBL5026294 0.86 KCNH2 (1.00) KCNH2TSHR
SCHEMBL5080746 0.85 KCNH2 (0.81) KCNH2
SCHEMBL5079870 0.84 KCNH2 (1.00) KCNH2TSHR
SCHEMBL5024699 0.84 KCNH2 (0.72) KCNH2TSHR
SCHEMBL5024071 0.83 KCNH2 (0.82) KCNH2ALDH1A1MAPTKDM4EGAA
SCHEMBL5023974 0.82 KCNH2 (0.81) KCNH2TSHRLMNA
SCHEMBL5023661 0.82 KCNH2 (0.75) KCNH2
SCHEMBL5023608 0.80 KCNH2 (0.81) KCNH2

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 8 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-6943168-B2 Calcium channel inhibitors comprising benzhydril spaced from piperazine NEUROMED TECHNOLOGIES INC. (CA) 2005-09-13 US 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-20040044004-A1 Calcium channel inhibitors comprising benzhydril spaced from piperazine NEUROMED TECHNOLOGIES, INC. 2004-03-04 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
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 (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-20040044004-A1 Calcium channel inhibitors comprising benzhydril spaced from piperazine CACNA1C, CACNA1F, CACNA1D KCNH2 42/4885ALDH1A1 2967/4885MAPT 1419/4885
US-20040266784-A1 Calcium channel inhibitors comprising benzhydril spaced from piperazine CACNA1C, CACNA1F, CACNA1D KCNH2 42/4885ALDH1A1 2967/4885MAPT 1419/4885
US-20080300262-A1 Combination Therapy for Relief of Pain CACNA1B, TRPV1, ORAI1 KCNH2 109/4885ALDH1A1 4513/4885MAPT 2243/4885

“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.