SCHEMBL5645

SCHEMBL5645

Brc1ccc(CCI)cc1

nearest known ligand 0.59

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 3/20 0.59
HTR2A P28223 1/20 0.59
ALDH1A1 P00352 1/20 0.52
HPGD P15428 1/20 0.52
ALOX15 P16050 1/20 0.52
ALOX12 P18054 1/20 0.52
CASP1 P29466 1/20 0.52
HSD17B10 Q99714 1/20 0.52
CYP2A6 P11509 1/20 0.47
IDO1 P14902 3/20 0.44
GSK3B P49841 1/20 0.41
APP P05067 1/20 0.40
POLB P06746 1/20 0.39
CTDSP1 Q9GZU7 1/20 0.39
MGLL Q99685 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
SCHEMBL18857012 0.87 TAAR1 (0.52) TAAR1HTR2AALDH1A1HPGDALOX15
SCHEMBL5733248 0.85 TAAR1 (0.50) TAAR1HTR2AALDH1A1HPGDALOX15
SCHEMBL626076 0.84 TAAR1 (0.68) TAAR1HTR2AALDH1A1ALOX15CYP2A6
SCHEMBL10685072 0.84 ALDH1A1 (0.69) TAAR1HTR2AALDH1A1HPGDALOX15
SCHEMBL11402440 0.83 TAAR1 (0.48) TAAR1HTR2AALDH1A1HPGDALOX15
SCHEMBL1046235 0.80 TAAR1 (0.56) TAAR1HTR2ACYP2A6IDO1GSK3B
SCHEMBL374707 0.79
SCHEMBL7904900 0.79 TAAR1 (0.62) TAAR1HTR2ACYP2A6IDO1
SCHEMBL5238701 0.79 TAAR1 (0.62) TAAR1HTR2ACYP2A6IDO1
SCHEMBL127492 0.79

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 74 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230357286-A1 KETONE SYNTHESIS AND APPLICATIONS PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2023-11-09 US disclosed
CN-113880737-B Application of novel persulfate reagent in synthesis of asymmetric polysulfide 安徽农业大学 2023-09-15 CN disclosed
CN-116332711-A Application of bilateral disulfide reagent in stepwise synthesis of asymmetric disulfide 安徽农业大学 2023-06-27 CN disclosed
CN-111087359-B Preparation method of Iguratimod 中国医学科学院药物研究所 2022-06-21 CN disclosed
CN-111087358-B Preparation method of Prisamod 中国医学科学院药物研究所 2022-06-21 CN disclosed
CN-111087356-B Preparation method of Iguratimod 中国医学科学院药物研究所 2022-06-21 CN disclosed
CN-113880737-A Application of novel persulfur reagent in synthesis of asymmetric persulfur 安徽农业大学 2022-01-04 CN disclosed
CN-111087359-A Preparation method of Iguratimod 中国医学科学院药物研究所 2020-05-01 CN disclosed
CN-111087356-A Preparation method of Iguratimod 中国医学科学院药物研究所 2020-05-01 CN disclosed
CN-111087358-A Preparation method of Prisamod 中国医学科学院药物研究所 2020-05-01 CN disclosed
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-03-26 US disclosed
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-03-26 US disclosed
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-03-26 US disclosed
WO-2009019015-A1 NOVEL HERBICIDES SYNGENTA LIMITED (GB) 2009-02-12 WO disclosed
WO-2009019005-A2 NOVEL HERBICIDES SYNGENTA LIMITED (GB) 2009-02-12 WO disclosed
EP-2017257-A1 2-AMINOBUTANOL COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES Mitsubishi Tanabe Pharma Corporation (JP) 2009-01-21 EP disclosed
EP-2017257-A1 2-AMINOBUTANOL COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES Mitsubishi Tanabe Pharma Corporation (JP) 2009-01-21 EP disclosed
WO-2005014525-A2 BI-ARYL COMPOUND HAVING IMMUNOSUPPRESSIVE ACTIVITY MITSUBISHI PHARMA CORPORATION (JP) 2005-02-17 WO disclosed
EP-0771196-B1 EXCITATORY AMINO ACID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 1999-12-08 EP disclosed
US-5717109-A CARBOXYCYCLOPROPYL GLYCINE DERIVATIVES; USEFUL FOR TREATMENT OF ACUTE OR CHRONIC NEURODEGENERATIVE CONDITIONS, AND AS ANTIPSYCHOTIC, ANTICONVULSANT, ANALGESIC, ANXIOLYTIC, ANTIDEPRESSANT AND ANTI-EMETIC AGENTS ELI LILLY AND COMPANY (US) 1998-02-10 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 (2 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-20230357286-A1 KETONE SYNTHESIS AND APPLICATIONS NISCH, COASY, KLK7 TAAR1 4559/4885HTR2A 4756/4885ALDH1A1 1924/4885
US-20090082311-A1 2-Aminobutanol Compound and Use Thereof for Medical Purposes ADRB2, ADRB1, ADRB3 TAAR1 341/4885HTR2A 517/4885ALDH1A1 1103/4885

“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.