SCHEMBL5604774

SCHEMBL5604774

O=CNCCc1ccccc1Br

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 3/20 0.58
GPR52 Q9Y2T5 1/20 0.41
ADH1B P00325 1/20 0.39
ADH1C P00326 1/20 0.39
ADH1A P07327 1/20 0.39
ADH7 P40394 1/20 0.39
IDO1 P14902 2/20 0.38
POLB P06746 1/20 0.37
TSHR P16473 1/20 0.37
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA9 Q16790 1/20 0.35
MPO P05164 1/20 0.35
KMT2A Q03164 1/20 0.35
RIPK1 Q13546 1/20 0.35
HTR2A P28223 1/20 0.35
HTR2C P28335 1/20 0.35
NLRP3 Q96P20 1/20 0.34
PLCG1 P19174 1/20 0.34

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
SCHEMBL33530596 1.00 TAAR1 (0.58) TAAR1GPR52ADH1BADH1CADH1A
SCHEMBL8763407 0.86 ADH1B (0.46) TAAR1ADH1BADH1CADH1AADH7
SCHEMBL25219502 0.82 TAAR1 (0.43) TAAR1ADH1BADH1CADH1AADH7
SCHEMBL30481241 0.82 TAAR1 (0.43) TAAR1ADH1BADH1CADH1AADH7
SCHEMBL5542317 0.80 ADH1B (0.52) TAAR1ADH1BADH1CADH1AADH7
SCHEMBL8763265 0.80 ADH1B (0.42) TAAR1ADH1BADH1CADH1AADH7
SCHEMBL1613352 0.78 TAAR1 (0.54) TAAR1GPR52IDO1TSHRKMT2A
SCHEMBL11780857 0.78 TAAR1 (0.41) TAAR1GPR52ADH1BADH1CADH1A
SCHEMBL5072950 0.77 MPO (0.61) TAAR1TSHRCA12CA2CA9
SCHEMBL10433878 0.77 ADH1B (0.46) TAAR1ADH1BADH1CADH1AADH7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1390340-B1 COPPER-CATALYZED FORMATION OF CARBON-HETEROATOM AND CARBON-CARBON BONDS MASSACHUSETTS INST TECHNOLOGY (US) 2017-03-01 EP disclosed
US-9067955-B2 Copper-catalyzed formation of carbon-heteroatom and carbon—carbon bonds MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-06-30 US disclosed
CN-1854128-B Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds MASSACHUSETTS INST TECHNOLOGY 2012-05-16 CN disclosed
EP-1390340-A4 COPPER-CATALYZED FORMATION OF CARBON-HETEROATOM AND CARBON-CARBON BONDS MASSACHUSETTS INST TECHNOLOGY (US) 2007-07-25 EP disclosed
US-20060264673-A1 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2006-11-23 US disclosed
CN-1854128-A Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds MASSACHUSETTS INST TECHNOLOGY (US) 2006-11-01 CN disclosed
US-7115784-B2 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2006-10-03 US disclosed
CN-1266112-C Copper-catalyzed carbon-heteroatom and carbon-carbon bond formation MASSACHUSETTS INST TECHNOLOGY (US) 2006-07-26 CN disclosed
US-20050215794-A1 Copper-catalyzed formation of carbon heteroatom and carbon-carbon bonds NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-09-29 US disclosed
US-6867298-B2 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2005-03-15 US disclosed
CN-1518534-A Copper-catalyzed carbon-heteroatom and carbon-carbon bond formation 麻省理工学院 2004-08-04 CN disclosed
US-6759554-B2 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2004-07-06 US disclosed
EP-1390340-A1 COPPER-CATALYZED FORMATION OF CARBON-HETEROATOM AND CARBON-CARBON BONDS MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2004-02-25 EP disclosed
US-20040019216-A1 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2004-01-29 US disclosed
US-20030065187-A1 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2003-04-03 US disclosed
WO-2002085838-A1 COPPER-CATALYZED FORMATION OF CARBON-HETEROATOM AND CARBON-CARBON BONDS MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2002-10-31 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 (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-20060264673-A1 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds ADH5, CBR3, ALDH3A1 TAAR1 2249/4885GPR52 4190/4885ADH1B 71/4885
US-20050215794-A1 Copper-catalyzed formation of carbon heteroatom and carbon-carbon bonds CBR3, ADH5, IDH1 TAAR1 1912/4885GPR52 4080/4885ADH1B 79/4885
US-20030065187-A1 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds ADH5, CBR3, ALDH3A1 TAAR1 2249/4885GPR52 4190/4885ADH1B 71/4885
US-20040019216-A1 Copper-catalyzed formation of carbon-heteroatom and carbon-carbon bonds ADH5, CBR3, ALDH3A1 TAAR1 2249/4885GPR52 4190/4885ADH1B 71/4885

“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.