Sugi Predict

Sugi Predict / Compounds / SCHEMBL2019611

SCHEMBL2019611

SCHEMBL2019611

NCCc1ccc(Br)cc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ S100A4 P26447 1/20 0.44
▸ TRPV1 Q8NER1 1/20 0.44
▸ HTR2A P28223 2/20 0.42
▸ TRPM8 Q7Z2W7 1/20 0.42
▸ TAAR1 Q96RJ0 3/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ ALDH1A1 P00352 3/20 0.39
▸ CYP3A4 P08684 3/20 0.39
▸ TDP1 Q9NUW8 2/20 0.39
▸ ALOX15 P16050 2/20 0.39
▸ TSHR P16473 2/20 0.39
▸ MAPK1 P28482 2/20 0.38
▸ PKM P14618 1/20 0.38
▸ RAB9A P51151 1/20 0.38
▸ ACHE P22303 1/20 0.38
▸ SNCA P37840 1/20 0.38
▸ CHEK1 O14757 1/20 0.38
▸ RECQL P46063 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37

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
SCHEMBL1939251 0.88 TDP1 (0.42) S100A4TRPV1HTR2ATRPM8TAAR1
SCHEMBL31272132 0.87 S100A4 (0.45) S100A4TRPV1CYP1A2ALDH1A1CYP3A4
SCHEMBL961045 0.87 S100A4 (0.45) S100A4TRPV1CYP1A2ALDH1A1CYP3A4
SCHEMBL7058516 0.84 S100A4 (0.45) S100A4TRPV1CYP1A2ALDH1A1TSHR
SCHEMBL7057086 0.82 S100A4 (0.44) S100A4TRPV1CYP1A2ALDH1A1TSHR
SCHEMBL14756828 0.82 S100A4 (0.44) S100A4TRPV1CYP1A2ALDH1A1TSHR
SCHEMBL4435695 0.82 S100A4 (0.44) S100A4TRPV1CYP1A2ALDH1A1TDP1
SCHEMBL1241970 0.82 S100A4 (0.44) S100A4TRPV1CYP1A2ALDH1A1TSHR
SCHEMBL29561732 0.81 S100A4 (0.46) S100A4TRPV1CYP1A2ALDH1A1ALOX15
SCHEMBL559763 0.81 PDK1 (0.51) S100A4TRPV1CYP1A2ALDH1A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10301305-B2 Heteroaromatic derivatives and their use as pharmaceuticals MUTABILIS (FR) 2019-05-28 — — US disclosed
EP-3110803-B1 HETEROAROMATIC DERIVATIVES AND THEIR USE AS PHARMACEUTICALS MUTABILIS (FR) 2018-07-11 — — EP disclosed
US-20170015661-A1 HETEROAROMATIC DERIVATIVES AND THEIR USE AS PHARMACEUTICALS MUTABILIS (FR) 2017-01-19 — — US disclosed
EP-3110803-A1 HETEROAROMATIC DERIVATIVES AND THEIR USE AS PHARMACEUTICALS Mutabilis (FR) 2017-01-04 — — EP disclosed
WO-2015128333-A1 HETEROAROMATIC DERIVATIVES AND THEIR USE AS PHARMACEUTICALS LABORATOIRE BIODIM (FR) 2015-09-03 — — WO disclosed
EP-2913330-A1 Condensed derivatives of imidazole useful as pharmaceuticals LABORATOIRE BIODIM (FR) 2015-09-02 — — EP disclosed
WO-2012172043-A1 PURINE DERIVATIVES AND THEIR USE AS PHARMACEUTICALS FOR PREVENTION OR TREATMENT OF BACTERIAL INFECTIONS LABORATOIRE BIODIM (FR) 2012-12-20 — — WO disclosed
WO-2011079087-A1 ENAC BLOCKERS GLAXO GROUP LIMITED (GB) 2011-06-30 — — WO disclosed
US-20060111446-A1 5-Amidino-N-(2-aminophenethyl)-2-hydroxybenzenesulfonamide derivative, medicinal composition containing the same, pharmaceutical use thereof, and intermediate therefor KISSEI PHARMACEUTICAL CO., LTD. 2006-05-25 — — US disclosed
US-7022689-B2 5-amidino-n-(2-aminophenethyl)-n-hydroxy-benzenesulffonamide derivative, medical composition containing the same, pharmaceutical use thereof and intermediate therefor KISSEI PHARMACEUTICAL CO., LTD. (JP) 2006-04-04 — — US disclosed
US-20050153978-A1 Medicaments GLAXO GROUP LIMITED (GB) 2005-07-14 — — US disclosed
EP-1487441-A2 BENZIMIDAZOLES AND THEIR USE AS MITOGEN-ACTIVATED- AND RHO-KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2004-12-22 — — EP disclosed
US-20040242455-A1 5-amidino-n-(2-aminophenethyl)-n-hydroxy-benzenesulffonamide derivative, medical composition containing the same, pharmaceutical use thereof and intermediate therefor KISSEI PAHRMACEUTICAL CO., LTD. (JP) 2004-12-02 — — US disclosed
EP-1415983-A1 5-AMIDINO-N-(2-AMINOPHENETHYL)-HYDROXYBENZENESULFONAMIDE DERIVATIVE, MEDICINAL COMPOSITION CONTAINING THE SAME, AND INTERMEDIATE THEREFOR Kissei Pharmaceutical Co., Ltd. (JP) 2004-05-06 — — EP disclosed
WO-2003080125-A2 BENZIMIDAZOLES AND THEIR USE AS MITOGEN-ACTIVATED- AND RHO-KINASE INHIBITORS GLAXO GROUP LIMITED (GB) 2003-10-02 — — 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 (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-20050153978-A1 Medicaments GRK1, ROCK1, GRK7 S100A4 900/4885TRPV1 4142/4885HTR2A 4475/4885
US-20170015661-A1 HETEROAROMATIC DERIVATIVES AND THEIR USE AS PHARMACEUTICALS MSR1, IFNAR1, NOD2 S100A4 4038/4885TRPV1 924/4885HTR2A 2849/4885
US-10301305-B2 Heteroaromatic derivatives and their use as pharmaceuticals MSR1, IFNAR1, NOD2 S100A4 4038/4885TRPV1 924/4885HTR2A 2849/4885
US-20040242455-A1 5-amidino-n-(2-aminophenethyl)-n-hydroxy-benzenesulffonamide derivative, medical composition containing the same, pharmaceutical use thereof and intermediate therefor F11, F2, F7 S100A4 3160/4885TRPV1 3697/4885HTR2A 1678/4885
US-20060111446-A1 5-Amidino-N-(2-aminophenethyl)-2-hydroxybenzenesulfonamide derivative, medicinal composition containing the same, pharmaceutical use thereof, and intermediate therefor F11, F5, F2 S100A4 3696/4885TRPV1 3464/4885HTR2A 1902/4885

“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.