SCHEMBL734654

SCHEMBL734654

NCC(N)c1cccc(C(F)(F)F)c1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PNMT P11086 1/20 0.67
IDO1 P14902 3/20 0.50
TDO2 P48775 1/20 0.50
HTR2A P28223 1/20 0.50
HTR2C P28335 1/20 0.50
HTR2B P41595 1/20 0.50
TAAR1 Q96RJ0 1/20 0.49
TSHR P16473 1/20 0.47
MAPK1 P28482 1/20 0.47
ACP3 P15309 2/20 0.45
CES2 O00748 1/20 0.45
TACR1 P25103 3/20 0.44
OPRM1 P35372 2/20 0.43
OPRD1 P41143 2/20 0.43
OPRK1 P41145 2/20 0.43
OPRL1 P41146 2/20 0.43
CACNA1F O60840 1/20 0.43
CACNA1D Q01668 1/20 0.43
CACNA1S Q13698 1/20 0.43
CACNA1C Q13936 1/20 0.43

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
SCHEMBL20792210 1.00 PNMT (0.67) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL9210534 0.87 PNMT (0.60) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL14981092 0.84 PNMT (0.56) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL1730002 0.84 PNMT (0.56) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL30361288 0.84 PNMT (0.60) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL18793794 0.84 PNMT (0.60) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL2286649 0.84 PNMT (0.56) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL3597792 0.84 PNMT (0.60) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL3597789 0.84 PNMT (0.60) PNMTIDO1TDO2HTR2AHTR2C
SCHEMBL29707581 0.84 PNMT (0.56) PNMTIDO1TDO2HTR2AHTR2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6989052-B1 Phase change ink printing process XEROX CORPORATION (US) 2006-01-24 US claimed
US-20240124400-A1 LPXH TARGETING COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF MAKING AND USING THE SAME DUKE UNIVERSITY (US) 2024-04-18 US disclosed
CN-111440205-B Biboric acid diol ester, preparation method thereof, intermediate thereof and application thereof 中国科学院上海有机化学研究所 2022-10-04 CN disclosed
US-11168074-B2 Potassium channel inhibitors ACESION PHARMA APS (DK) 2021-11-09 US disclosed
EP-3672953-B1 BENZIMIDAZOLE DERIVATIVES USEFUL AS POTASSIUM CHANNEL INHIBITORS ACESION PHARMA APS (DK) 2021-07-28 EP disclosed
WO-2021072369-A1 LPXH TARGETING COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF MAKING AND USING THE SAME DUKE UNIVERSITY (US) 2021-04-15 WO disclosed
US-20200255409-A1 NOVEL POTASSIUM CHANNEL INHIBITORS ACESION PHARMA APS (DK) 2020-08-13 US disclosed
CN-111440205-A Biboric acid diol ester, preparation method thereof, intermediate thereof and application thereof 中国科学院上海有机化学研究所 2020-07-24 CN disclosed
WO-2019038315-A1 BENZIMIDAZOLE DERIVATIVES USEFUL AS POTASSIUM CHANNEL INHIBITORS ACESION PHARMA APS (DK) 2019-02-28 WO disclosed
CN-102112451-B Diazepan and piperazine derivatives modulators of chemokine receptors HOFFMANN LA ROCHE 2014-01-22 CN disclosed
US-8138175-B2 Heterocyclyl compounds HOFFMANN-LA ROCHE INC. (US) 2012-03-20 US disclosed
EP-2321285-A1 DIAZEPAN AND PIPERAZINE DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS F. Hoffmann-La Roche AG (CH) 2011-05-18 EP disclosed
US-20100022518-A1 NOVEL HETEROCYCLYL COMPOUNDS HOFFMANN-LA ROCHE, INC. 2010-01-28 US disclosed
US-4129661-A 4,5-Dihydro-2-lower alkoxycarbonylamino-4-phenylimidazoles and substituted phenyl derivatives thereof SYNTEX (U.S.A.) INC. (US) 1978-12-12 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-20240124400-A1 LPXH TARGETING COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF MAKING AND USING THE SAME CFH, LPAR3, CBR3 PNMT 3622/4885IDO1 3991/4885TDO2 1534/4885
US-20200255409-A1 NOVEL POTASSIUM CHANNEL INHIBITORS KCNN1, KCNN2, KCNJ2 PNMT 4025/4885IDO1 4407/4885TDO2 4333/4885
US-20100022518-A1 NOVEL HETEROCYCLYL COMPOUNDS CCR2, CCR3, CCR5 PNMT 3631/4885IDO1 1522/4885TDO2 3949/4885
US-11168074-B2 Potassium channel inhibitors KCNN2, KCNJ2, KCNN1 PNMT 3299/4885IDO1 4139/4885TDO2 4214/4885

“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.