SCHEMBL2539338

SCHEMBL2539338

c1cnc2c(N3CC[N+]4(CC3)CC3CCCCC3C4)cccc2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 4/20 0.53
HTR2C P28335 1/20 0.53
SLC6A4 P31645 1/20 0.53
HTR1A P08908 11/20 0.47
ADRA1A P35348 3/20 0.42
HRH1 P35367 3/20 0.42
ADRA1B P35368 3/20 0.42
KCNH2 Q12809 3/20 0.42
HRH3 Q9Y5N1 3/20 0.42
DRD2 P14416 3/20 0.40
HTR7 P34969 3/20 0.40
HTR6 P50406 2/20 0.40
KDM4E B2RXH2 1/20 0.39
MAPT P10636 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
TSHR P16473 1/20 0.39
ESR2 Q92731 1/20 0.39
ALOX15 P16050 1/20 0.39
NOS3 P29474 1/20 0.38
NOS1 P29475 1/20 0.38

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
SCHEMBL2548195 0.79 HTR1A (0.49) HTR2AHTR2CHTR1ADRD2HTR7
SCHEMBL29746904 0.77 HTR2A (0.73) HTR2AHTR2CSLC6A4HTR1AADRA1A
SCHEMBL8961462 0.77 HTR2A (0.73) HTR2AHTR2CSLC6A4HTR1AADRA1A
SCHEMBL2547420 0.76 KDM4E (0.62) HTR1ADRD2KDM4EMAPTNPSR1
SCHEMBL9673340 0.76 HTR2A (0.71) HTR2AHTR2CSLC6A4HTR1AADRA1A
Hydrochloric Acid SCHEMBL5696387 0.75 HTR1A (0.64) HTR2AHTR2CSLC6A4HTR1A
SCHEMBL2539340 0.74
SCHEMBL2543845 0.74 KDM4E (0.66) KCNH2KDM4EMAPTTSHR
SCHEMBL2544985 0.72 SLC18A3 (0.54) HTR1ADRD2HTR6MAPT
SCHEMBL3556889 0.71 HTR1A (0.74) HTR2AHTR2CSLC6A4HTR1AHRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2563790-B1 A PROCESS OF A QUATERNARY AMMONIUM SALT SUMITOMO DAINIPPON PHARMA CO LTD (JP) 2016-09-14 EP disclosed
US-9309255-B2 Process of a quaternary ammonium salt SUMITOMO DAINIPPON PHARMA CO., LTD. (JP) 2016-04-12 US disclosed
US-20150087830-A1 PROCESS OF A QUATERNARY AMMONIUM SALT SUMITOMO DAINIPPON PHARMA CO., LTD 2015-03-26 US disclosed
US-8921551-B2 Process of a quaternary ammonium salt SUMITOMO DAINIPPON PHARMA CO., LTD. (JP) 2014-12-30 US disclosed
EP-2563791-B1 A PROCESS OF A QUATERNARY AMMONIUM SALT USING PHOSPHATE SUMITOMO DAINIPPON PHARMA CO LTD (JP) 2014-12-24 EP disclosed
US-20140256939-A1 PROCESS OF PREPARING A QUATERNARY AMMONIUM SALT USING PHOSPHATE DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2014-09-11 US disclosed
US-20140031548-A1 PROCESS OF A QUATERNARY AMMONIUM SALT USING PHOSPHATE SUMITOMO DAINIPPON PHARMA CO., LTD. (JP) 2014-01-30 US disclosed
US-8586737-B2 Process of a quaternary ammonium salt using phosphate DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2013-11-19 US disclosed
US-20110263847-A1 PROCESS OF A QUATERNARY AMMONIUM SALT DAINIPPON SUMITOMO PHARMA CO, LTD. (JP) 2011-10-27 US disclosed
US-20110263848-A1 PROCESS OF A QUATERNARY AMMONIUM SALT USING PHOSPHATE DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2011-10-27 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 (5 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-20150087830-A1 PROCESS OF A QUATERNARY AMMONIUM SALT KAT5, ATP1B2, QARS1 HTR2A 4348/4885HTR2C 4492/4885SLC6A4 579/4885
US-20140031548-A1 PROCESS OF A QUATERNARY AMMONIUM SALT USING PHOSPHATE PHPT1, SLC34A2, SLC34A3 HTR2A 4581/4885HTR2C 4661/4885SLC6A4 670/4885
US-20110263847-A1 PROCESS OF A QUATERNARY AMMONIUM SALT KAT5, ATP1B2, QARS1 HTR2A 4348/4885HTR2C 4492/4885SLC6A4 579/4885
US-20110263848-A1 PROCESS OF A QUATERNARY AMMONIUM SALT USING PHOSPHATE PHPT1, SLC34A2, SLC34A3 HTR2A 4581/4885HTR2C 4661/4885SLC6A4 670/4885
US-20140256939-A1 PROCESS OF PREPARING A QUATERNARY AMMONIUM SALT USING PHOSPHATE AGPS, SLC34A3, SLC34A1 HTR2A 4603/4885HTR2C 4687/4885SLC6A4 559/4885

“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.