SCHEMBL65416

SCHEMBL65416

O=C(N[C@@H]1CC[C@H]2CN(CCC(c3ccccc3)c3ccccc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1

nearest known ligand 0.59

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 3/20 0.59
KCNH2 Q12809 2/20 0.59
CCR5 P51681 4/20 0.46
CYP2D6 P10635 2/20 0.43
TSHR P16473 2/20 0.42
CYP3A4 P08684 2/20 0.42
TP53 P04637 1/20 0.42
CYP1A2 P05177 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
KCNA3 P22001 1/20 0.41
CCR1 P32246 1/20 0.40
CYP2C19 P33261 1/20 0.39

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
SCHEMBL66301 0.91 CACNA1B (0.57) CACNA1BKCNH2CCR5CYP2D6TSHR
SCHEMBL66732 0.91 CACNA1B (0.57) CACNA1BKCNH2CCR5CYP2D6TSHR
SCHEMBL66621 0.87 CACNA1B (0.61) CACNA1BKCNH2CYP2D6TSHRCYP3A4
SCHEMBL65348 0.86 CACNA1B (0.74) CACNA1BKCNH2CYP2C19
SCHEMBL66978 0.86 CACNA1B (0.74) CACNA1BKCNH2CYP2C19
SCHEMBL16497950 0.86 CACNA1B (0.74) CACNA1BKCNH2CYP2C19
SCHEMBL16497968 0.86 CACNA1B (0.74) CACNA1BKCNH2CYP2C19
SCHEMBL2840316 0.86 CACNA1B (0.74) CACNA1BKCNH2CYP2C19
SCHEMBL66676 0.86 CACNA1B (0.74) CACNA1BKCNH2CYP2C19
SCHEMBL66633 0.85 KCNH2 (0.55) CACNA1BKCNH2CYP2D6TSHRCYP3A4

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
US-8129417-B2 Substituted octahydrocyclopenta[C]pyrrol-4-amines as calcium channel blockers ABBOTT LABORATORIES (US) 2012-03-06 US claimed
WO-2011149995-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA [C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2011-12-01 WO claimed
US-20110281870-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2011-11-17 US claimed
US-20100130558-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2010-05-27 US claimed
US-8129417-B2 Substituted octahydrocyclopenta[C]pyrrol-4-amines as calcium channel blockers ABBOTT LABORATORIES (US) 2012-03-06 US disclosed
WO-2011149995-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA [C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2011-12-01 WO disclosed
US-20110281870-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2011-11-17 US disclosed
US-20100130558-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2010-05-27 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-20100130558-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, ORAI1, CACNA1S CACNA1B 5/4885KCNH2 24/4885CCR5 2538/4885
US-20110281870-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, ORAI1, CACNA1S CACNA1B 5/4885KCNH2 24/4885CCR5 2538/4885

“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.