SCHEMBL1844488

SCHEMBL1844488

COc1ccc2c(c1)C(C(=O)O)CCC2

nearest known ligand 0.57

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SIRT1 Q96EB6 1/20 0.56
MTNR1B P49286 6/20 0.53
MTNR1A P48039 6/20 0.52
NQO2 P16083 4/20 0.51
C5AR1 P21730 2/20 0.50
GPR183 P32249 1/20 0.49
ADGRF1 Q5T601 1/20 0.49
GPR65 Q8IYL9 1/20 0.49
KDM1A O60341 1/20 0.48
MAOA P21397 1/20 0.48
MAOB P27338 1/20 0.48

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
SCHEMBL1842659 1.00 SIRT1 (0.56) SIRT1MTNR1BMTNR1ANQO2C5AR1
SCHEMBL30695338 1.00 SIRT1 (0.56) SIRT1MTNR1BMTNR1ANQO2C5AR1
SCHEMBL1844201 1.00 SIRT1 (0.56) SIRT1MTNR1BMTNR1ANQO2C5AR1
Hydrochloric Acid SCHEMBL1846869 0.99 SIRT1 (0.55) SIRT1MTNR1BMTNR1ANQO2C5AR1
SCHEMBL30746730 0.91 MTNR1A (0.56) MTNR1BMTNR1ANQO2
SCHEMBL1842495 0.91 MTNR1A (0.56) MTNR1BMTNR1ANQO2
Hydrochloric Acid SCHEMBL9628615 0.90 MTNR1A (0.54) MTNR1BMTNR1ANQO2
SCHEMBL1844672 0.88 SIRT1 (0.53) SIRT1
SCHEMBL5847603 0.87 MTNR1A (0.54) MTNR1BMTNR1ANQO2C5AR1GPR183
SCHEMBL3714922 0.87 MTNR1B (0.52) MTNR1BMTNR1ANQO2C5AR1GPR183

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050256164-A1 NK1 and NK3 antagonists PFIZER INC 2005-11-17 US claimed
US-6911543-B2 Azabicyclic-substituted fused-heteroaryl compounds for the treatment of disease PFIZER INC. (US) 2005-06-28 US claimed
WO-2017123518-A1 AMINOTRIAZOLE IMMUNOMODULATORS FOR TREATING AUTOIMMUNE DISEASES THE ROCKEFELLER UNIVERSITY (US) 2017-07-20 WO disclosed
WO-2017123518-A1 AMINOTRIAZOLE IMMUNOMODULATORS FOR TREATING AUTOIMMUNE DISEASES THE ROCKEFELLER UNIVERSITY (US) 2017-07-20 WO disclosed
EP-1318140-B9 NOVEL AMIDE DERIVATIVES AND MEDICINAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2014-05-21 EP disclosed
US-8198454-B2 Amide derivatives and medicinal use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-06-12 US disclosed
US-8071810-B2 3-(3-Amino-2,6-diisopropyl-phenyl)-1-(4-isopropyl-phenyl)-1-(4-methoxy-benzyl)-urea; autoimmune disorders; inflammation JERINI AG (DE) 2011-12-06 US disclosed
EP-1318140-B1 NOVEL AMIDE DERIVATIVES AND MEDICINAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2011-05-18 EP disclosed
US-7855297-B2 Amide derivatives and medicinal use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-12-21 US disclosed
US-20100041656-A1 Novel amide derivatives and medicinal use thereof NAKAMURA MITSUBARU 2010-02-18 US disclosed
US-20080220003-A1 C5a Receptor Antagonists JERINI AG (DE) 2008-09-11 US disclosed
EP-1318140-A1 NOVEL AMIDE DERIVATIVES AND MEDICINAL USE THEREOF UGS Mitsubishi Pharma Corporation (JP) 2003-06-11 EP disclosed
US-6576657-B2 Nitrogen containing heterocyclic compounds useful as anticoagulants ASTRAZENECA AB (SE) 2003-06-10 US disclosed
US-20020022612-A1 New amidino derivatives and their use as thrombin inhibitors ASTRAZENECA AB 2002-02-21 US disclosed
US-6265397-B1 Amidino derivatives and their use as thrombin inhibitors ASTRAZENECA AB (SE) 2001-07-24 US disclosed
EP-1012140-A1 NEW AMIDINO DERIVATIVES AND THEIR USE AS THROMBIN INHIBITORS AstraZeneca AB (SE) 2000-06-28 EP disclosed
WO-1998057932-A1 NEW AMIDINO DERIVATIVES AND THEIR USE AS THROMBIN INHIBITORS ASTRA AKTIEBOLAG (SE) 1998-12-23 WO disclosed
US-4898876-A Benzoylpiperazine esters and a process for their production KOWA CO., LTD. (JP) 1990-02-06 US disclosed
EP-0098713-A2 Benzoylpiperazine esters and a process for their production KOWA COMPANY, LTD. (JP) 1984-01-18 EP disclosed
EP-0071433-A1 Medicine for the treatment of diabetes KOWA COMPANY, LTD. (JP) 1983-02-09 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 (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-20050256164-A1 NK1 and NK3 antagonists TAC3, TACR1, TACR2 SIRT1 4210/4885MTNR1B 285/4885MTNR1A 506/4885
US-20020022612-A1 New amidino derivatives and their use as thrombin inhibitors SERPINC1, SERPINE1, SERPINB1 SIRT1 1566/4885MTNR1B 794/4885MTNR1A 1135/4885
US-20100041656-A1 Novel amide derivatives and medicinal use thereof C5AR1, C5AR2, C3AR1 SIRT1 565/4885MTNR1B 1428/4885MTNR1A 1044/4885
US-20080220003-A1 C5a Receptor Antagonists C3AR1, C5AR2, C5AR1 SIRT1 3929/4885MTNR1B 517/4885MTNR1A 551/4885

“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.