Sugi Predict

Sugi Predict / Compounds / SCHEMBL10249718

SCHEMBL10249718

SCHEMBL10249718

[C-]#[N+]c1cccc(C(C#N)(CC(=O)OC)Cc2ccccc2)c1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EGLN1 Q9GZT9 1/20 0.37
▸ ATM Q13315 1/20 0.36
▸ GRIN2B Q13224 1/20 0.34
▸ CYP3A4 P08684 2/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ CETP P11597 5/20 0.33
▸ KCNH2 Q12809 2/20 0.33
▸ OPRM1 P35372 2/20 0.33
▸ OPRD1 P41143 2/20 0.33
▸ MRGPRX2 Q96LB1 1/20 0.33
▸ CHRM3 P20309 1/20 0.33
▸ HRH2 P25021 1/20 0.33
▸ HTR2A P28223 1/20 0.33
▸ ADRA1A P35348 1/20 0.33
▸ OPRK1 P41145 1/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ MAPK1 P28482 1/20 0.32

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
SCHEMBL626734 0.85 ATM (0.39) ATMCYP3A4ALDH1A1CYP2C9CYP2C19
SCHEMBL622078 0.84 USP2 (0.43) CETPCYP1A2KDM4E
SCHEMBL623297 0.84 LMNA (0.43) EGLN1ATMCYP3A4CYP1A2RECQL
SCHEMBL10249534 0.73 RAB9A (0.42) CETPCYP1A2KDM4E
SCHEMBL12400387 0.70 SLC7A5 (0.51) EGLN1CYP3A4ALDH1A1CYP2C19CYP1A2
SCHEMBL4496567 0.70 ALDH1A1 (0.45) CYP3A4ALDH1A1CYP2C9CYP2C19OPRM1
SCHEMBL6987998 0.66 ALDH1A1 (0.40) CYP3A4ALDH1A1CYP2C9CYP2C19RECQL
SCHEMBL9080579 0.66 MAOB (0.43) ATMCETPCHRM3KDM4E
SCHEMBL734030 0.66 KCNN4 (0.42) ALDH1A1OPRM1KDM4ELMNAKCNN4
SCHEMBL9081259 0.66 ATM (0.45) ATMCYP2C9CYP2C19OPRM1OPRD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
US-20120077796-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY ABBOTT LABORATORIES (US) 2012-03-29 — — 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-20140256701-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY KCNT1, CEPT1, PIGT EGLN1 1696/4885ATM 2639/4885GRIN2B 1733/4885
US-20120077796-A1 PHENALKYLAMINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY KCNT1, CEPT1, PIGT EGLN1 1696/4885ATM 2639/4885GRIN2B 1733/4885

“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.