SCHEMBL620934

SCHEMBL620934

COc1cccc(C(C#N)Cc2ccccc2)c1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASR P41180 2/20 0.52
MTNR1A P48039 3/20 0.51
MTNR1B P49286 3/20 0.51
KMT2A Q03164 1/20 0.48
TAAR1 Q96RJ0 2/20 0.46
MAOB P27338 1/20 0.46
CRHBP P24387 1/20 0.46
CRHR2 Q13324 1/20 0.46
GPR139 Q6DWJ6 1/20 0.46
SLC6A2 P23975 1/20 0.45
SLC6A4 P31645 1/20 0.45
SGMS2 Q8NHU3 1/20 0.44
SIGMAR1 Q99720 1/20 0.42

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
SCHEMBL27637858 0.87 SGMS2 (0.45) KMT2ASGMS2
SCHEMBL7661916 0.86 CASR (0.50) CASRMTNR1AMTNR1BKMT2ATAAR1
SCHEMBL9111995 0.83 TAAR1 (0.42) CASRKMT2ATAAR1MAOB
SCHEMBL27293617 0.83 ESR2 (0.51) KMT2ASLC6A4
SCHEMBL28611081 0.83 ALDH1A1 (0.54) KMT2A
SCHEMBL29061992 0.81 KMT2A (0.49) CASRMTNR1AMTNR1BKMT2ATAAR1
SCHEMBL7652207 0.81 KMT2A (0.49) CASRMTNR1AMTNR1BKMT2ATAAR1
SCHEMBL7656005 0.81 CASR (0.46) CASRMTNR1AMTNR1BKMT2AMAOB
SCHEMBL7652332 0.81 CASR (0.46) CASRMTNR1AMTNR1BKMT2AMAOB
SCHEMBL31326036 0.81 KMT2A (0.70) MTNR1AMTNR1BKMT2AGPR139SLC6A2

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
CN-113713858-B Alpha alkylation reaction catalyst of nitrile and preparation method thereof 郑州大学 2023-06-23 CN disclosed
CN-113559939-B Alpha alkylation reaction catalyst of nitrile and preparation method thereof 郑州大学 2023-06-23 CN disclosed
CN-113713858-A Alpha alkylation reaction catalyst of nitrile and preparation method thereof 郑州大学 2021-11-30 CN disclosed
CN-113559939-A Alpha alkylation reaction catalyst for nitrile and preparation method thereof 郑州大学 2021-10-29 CN disclosed
CN-110026244-B Alpha alkylation reaction catalyst of nitrile and application thereof 郑州大学 2021-06-18 CN disclosed
US-9238619-B2 Phenalkylamine derivatives, pharmaceutical compositions containing them, and their use in therapy AbbVie Deutschland GmbH & Co. KG (DE) 2016-01-19 US disclosed
US-8877794-B2 Phenalkylamine derivatives, pharmaceutical compositions containing them, and their use in therapy ABBOTT LABORATORIES (US) 2014-11-04 US disclosed
US-20140256701-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY AbbVie Deutschland GmbH & Co. KG (DE) 2014-09-11 US disclosed
EP-2603487-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY Abbott GmbH & Co. KG (DE) 2013-06-19 EP disclosed
US-20120077796-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY ABBOTT LABORATORIES (US) 2012-03-29 US disclosed
WO-2012020130-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY ABBOTT GMBH & CO. KG (DE) 2012-02-16 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-20140256701-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY KCNT1, CEPT1, PIGT CASR 2848/4885MTNR1A 1061/4885MTNR1B 923/4885
US-20120077796-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY KCNT1, CEPT1, PIGT CASR 2848/4885MTNR1A 1061/4885MTNR1B 923/4885

“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.