SCHEMBL4267103

SCHEMBL4267103

COc1cccc(C#Cc2ccccc2)c1

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.63
CA1 P00915 2/20 0.63
CA2 P00918 2/20 0.63
CA9 Q16790 2/20 0.63
FFAR1 O14842 1/20 0.60
GRM5 P41594 4/20 0.60
CA4 P22748 1/20 0.52
HAO1 Q9UJM8 2/20 0.50
CHRM2 P08172 1/20 0.50
CHRM1 P11229 1/20 0.50
CHRM3 P20309 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
APP P05067 1/20 0.50

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
SCHEMBL6132140 0.94 GRM5 (0.66) CA12CA1CA2CA9FFAR1
SCHEMBL30707880 0.94 GRM5 (0.66) CA12CA1CA2CA9FFAR1
SCHEMBL702612 0.90 CA12 (0.66) CA12CA1CA2CA9FFAR1
SCHEMBL13335288 0.86 CA12 (0.62) CA12CA1CA2CA9FFAR1
SCHEMBL28074286 0.85 APP (0.52) CA12CA1CA2CA9FFAR1
SCHEMBL4309875 0.85 GRM5 (0.58) CA12CA1CA2CA9FFAR1
SCHEMBL29994376 0.83 GRM5 (0.56) CA12CA1CA2CA9FFAR1
SCHEMBL28215433 0.83 GRM5 (0.56) CA12CA1CA2CA9FFAR1
SCHEMBL7601866 0.83 GRM5 (0.56) CA12CA1CA2CA9FFAR1
SCHEMBL27952694 0.82 GRM5 (0.55) CA12CA1CA2CA9FFAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2016172631-A2 SUBSTRATE SELECTIVE INHIBITORS OF INSULIN-DEGRADING ENZYME (IDE) AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2016-10-27 WO disclosed
US-8735630-B2 Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-05-27 US disclosed
US-8735630-B2 Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-05-27 US disclosed
US-20130178632-A1 Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-07-11 US disclosed
US-20130178632-A1 Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-07-11 US disclosed
US-8378145-B2 Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-02-19 US disclosed
US-8169882-B2 High density data storage medium, method and device INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2012-05-01 US disclosed
US-7642391-B1 Palladium-catalyzed coupling of aryl halides with alkynes IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2010-01-05 US disclosed
US-20090287016-A1 Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-11-19 US disclosed
US-7560596-B2 Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-07-14 US disclosed
US-7105707-B2 Process for preparing alkynyl-substituted aromatic and heterocyclic compounds PHARMACORE, INC. (US) 2006-09-12 US disclosed
US-20060173186-A1 Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2006-08-03 US disclosed
US-20050137402-A1 Process for preparing alkynyl-substituted aromatic and heterocyclic compounds DSM N.V. (NL) 2005-06-23 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 (4 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-20090287016-A1 Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions NBAS, APEX1, CBR3 CA12 140/4885CA1 200/4885CA2 73/4885
US-20060173186-A1 Transition-metal-catalyzed carbon-nitrogen and carbon-carbon bond-forming reactions NBAS, APEX1, CBR3 CA12 140/4885CA1 200/4885CA2 73/4885
US-20130178632-A1 Transition-Metal-Catalyzed Carbon-Nitrogen and Carbon-Carbon Bond-Forming Reactions NBAS, APEX1, CBR3 CA12 140/4885CA1 200/4885CA2 73/4885
US-20050137402-A1 Process for preparing alkynyl-substituted aromatic and heterocyclic compounds NAT1, B3GNT2, NISCH CA12 2445/4885CA1 3028/4885CA2 3612/4885

“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.