SCHEMBL825930

SCHEMBL825930

CCCCc1ccnc2ccc(C(C)C)cc12

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.40
MTNR1B P49286 3/20 0.40
RORA P35398 1/20 0.36
RORC P51449 1/20 0.36
RORB Q92753 1/20 0.36
ROCK2 O75116 1/20 0.36
HTR1D P28221 2/20 0.35
TLR8 Q9NR97 5/20 0.34
IRAK4 Q9NWZ3 1/20 0.33
CASR P41180 1/20 0.33
HTR1B P28222 1/20 0.33
UCHL3 P15374 1/20 0.33
LOXL2 Q9Y4K0 1/20 0.33
THRB P10828 1/20 0.32
HTR1A P08908 1/20 0.32
ADRA1D P25100 1/20 0.32
ADRA1A P35348 1/20 0.32
ADRA1B P35368 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
SCHEMBL9623862 0.84 MTNR1A (0.39) MTNR1AMTNR1BRORARORCRORB
SCHEMBL827301 0.80 HTR1A (0.50) MTNR1AMTNR1BHTR1AADRA1DADRA1A
SCHEMBL22728221 0.79 TYR (0.51) MTNR1AMTNR1BROCK2
SCHEMBL2237676 0.76 LOXL2 (0.56) TLR8LOXL2HTR1AADRA1DADRA1A
SCHEMBL30665033 0.76 LOXL2 (0.56) TLR8LOXL2HTR1AADRA1DADRA1A
SCHEMBL18799858 0.74 LMNA (0.40) RORARORCRORBTLR8CASR
SCHEMBL11649185 0.74 MTNR1A (0.33) MTNR1AMTNR1BROCK2IRAK4
SCHEMBL12120795 0.73 IRAK4 (0.38) IRAK4HTR1AADRA1DADRA1AADRA1B
SCHEMBL12702866 0.73 SMN1; SMN2 (0.49) IRAK4HTR1AADRA1DADRA1AADRA1B
SCHEMBL11729538 0.71 DYRK1B (0.40) IRAK4

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
US-8507680-B2 Production process of a heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2013-08-13 US disclosed
US-20120142924-A1 PRODUCTION PROCESS OF A HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO., LTD. (JP) 2012-06-07 US disclosed
US-8143407-B2 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2012-03-27 US disclosed
EP-1481978-B1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO (JP) 2011-09-14 EP disclosed
US-20100010224-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO., LTD. (JP) 2010-01-14 US disclosed
US-7612218-B2 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2009-11-03 US disclosed
US-20050148775-A1 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2005-07-07 US disclosed
EP-1481978-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST Mitsubishi Rayon Co., Ltd. (JP) 2004-12-01 EP 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 (3 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-20100010224-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST PIN4, IPO5, HLCS MTNR1A 4440/4885MTNR1B 4136/4885RORA 1741/4885
US-20120142924-A1 PRODUCTION PROCESS OF A HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST PIN4, NISCH, HLCS MTNR1A 4463/4885MTNR1B 4344/4885RORA 2299/4885
US-20050148775-A1 Process for production of heteroaryl-type boron compounds with iridium catalyst PIN4, IPO5, HLCS MTNR1A 4440/4885MTNR1B 4136/4885RORA 1741/4885

“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.