SCHEMBL820123

SCHEMBL820123

Cc1cccc(C)c1-n1cc[n+](-c2c(C)cccc2C)c1

nearest known ligand 0.32

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ POLB P06746 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ CYP1A2 P05177 2/20 0.30
▸ CYP2C19 P33261 1/20 0.30
▸ CYP2A6 P11509 1/20 0.30

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
Hydrochloric Acid SCHEMBL820540 0.98 MEN1 (0.30) MEN1ALDH1A1POLBKMT2A
Hydrochloric Acid SCHEMBL1156266 0.98 MEN1 (0.30) MEN1ALDH1A1POLBKMT2A
SCHEMBL818966 0.77 — —
Hydrochloric Acid SCHEMBL534853 0.76 — —
Hydrochloric Acid SCHEMBL1156276 0.76 — —
SCHEMBL17264257 0.74 CYP3A4 (0.33) MEN1KMT2A
Hydrochloric Acid SCHEMBL5385230 0.74 — —
Hydrochloric Acid SCHEMBL944563 0.73 L3MBTL1 (0.31) —
SCHEMBL10407875 0.69 CYP1A2 (0.47) MEN1ALDH1A1POLBKMT2ACYP1A2
Hydrochloric Acid SCHEMBL29672576 0.68 GABRA1 (0.34) —

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-2513029-B1 CARBOXYLATION OF TERMINAL ALKYNES AGENCY SCIENCE TECH & RES (SG) 2017-04-05 — — EP disclosed
US-20150125372-A1 COMPOSITIONS AND METHODS FOR GAS CAPTURE PROCESSES ION ENGINEERING (US) 2015-05-07 — — US disclosed
US-8816127-B2 Carboxylation of terminal alkynes AGENCY FOR SCIENCE TECHNOLOGY AND RESEARCH (SG) 2014-08-26 — — US disclosed
US-8586814-B2 Squalane and isosqualane compositions and methods for preparing the same Amyris, Inc. (US) 2013-11-19 — — US disclosed
US-20120323038-A1 CARBOXYLATION OF TERMINAL ALKYNES AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2012-12-20 — — US disclosed
EP-2513029-A1 CARBOXYLATION OF TERMINAL ALKYNES Agency For Science, Technology And Research (SG) 2012-10-24 — — EP disclosed
US-20110287988-A1 SQUALANE AND ISOSQUALANE COMPOSITIONS AND METHODS FOR PREPARING THE SAME EUAGORE, LLC 2011-11-24 — — US disclosed
WO-2011075087-A1 CARBOXYLATION OF TERMINAL ALKYNES AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2011-06-23 — — 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-20110287988-A1 SQUALANE AND ISOSQUALANE COMPOSITIONS AND METHODS FOR PREPARING THE SAME SQLE, FDFT1, COASY MEN1 3597/4885ALDH1A1 155/4885POLB 427/4885
US-20120323038-A1 CARBOXYLATION OF TERMINAL ALKYNES AOC3, CBR1, PCCA MEN1 1921/4885ALDH1A1 31/4885POLB 2240/4885

“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.

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