Sugi Predict

Sugi Predict / Compounds / SCHEMBL3177372

SCHEMBL3177372

SCHEMBL3177372

COC(=O)C1=Cc2cc(Br)ccc2N(CC(C)C)CCC1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 4/20 0.38
▸ MAPT P10636 3/20 0.38
▸ CYP1A2 P05177 2/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ RECQL P46063 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ HDAC1 Q13547 4/20 0.38
▸ HDAC6 Q9UBN7 4/20 0.38
▸ HDAC8 Q9BY41 1/20 0.38
▸ CYP2D6 P10635 3/20 0.37
▸ CYP3A4 P08684 2/20 0.37
▸ NFKB1 P19838 1/20 0.37
▸ HTR2A P28223 1/20 0.37
▸ HTR2C P28335 1/20 0.37
▸ HTR2B P41595 1/20 0.37
▸ HIF1A Q16665 1/20 0.37
▸ THRB P10828 1/20 0.37
▸ TSHR P16473 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
SCHEMBL3177367 1.00 CYP2C9 (0.38) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL3459969 0.97 HDAC1 (0.42) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL3459970 0.97 HDAC1 (0.42) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL3459972 0.97 HDAC1 (0.42) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL6341099 0.93 CYP1A2 (0.41) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL6525034 0.87 LMNA (0.41) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL6520807 0.87 LMNA (0.41) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL3459348 0.87 KMT2A (0.42) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL3459350 0.87 KMT2A (0.42) CYP2C9MAPTCYP1A2MEN1ALDH1A1
SCHEMBL22546119 0.86 ALDH1A1 (0.40) CYP2C9MAPTCYP1A2MEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200297700-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF TOBIRA THERAPEUTICS INC (US) 2020-09-24 — — US disclosed
US-20190038604-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF TOBIRA THERAPEUTICS, INC. (US) 2019-02-07 — — US disclosed
US-20160008326-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-01-14 — — US disclosed
US-8741943-B2 Bicyclic compound, production and use thereof TOBIRA THERAPEUTICS, INC. (US) 2014-06-03 — — US disclosed
EP-1889839-B1 Bicyclic compound, production and use as HIV inhibitors TOBIRA THERAPEUTICS INC (US) 2013-11-06 — — EP disclosed
US-8362058-B2 Bicyclic compound, production and use thereof TOBIRA THERAPEUTICS, INC. (US) 2013-01-29 — — US disclosed
US-20120232028-A1 Bicyclic Compound, Production and Use Thereof TOBIRA THERAPEUTICS, INC. (US) 2012-09-13 — — US disclosed
US-8183273-B2 8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide; HIV infectious diseases, chronic rheumatoid arthritis, autoimmune disease, allergic diseases, ischemic brain cell disease TOBIRA THERAPEUTICS, INC. (US) 2012-05-22 — — US disclosed
EP-2206702-B1 Bicyclic compound, production and use thereof TOBIRA THERAPEUTICS INC (US) 2011-12-28 — — EP disclosed
EP-2206702-A1 Bicyclic compound, production and use thereof Tobira Therapeutics, Inc. (US) 2010-07-14 — — EP disclosed
EP-1423376-B1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF TOBIRA THERAPEUTICS INC (US) 2010-03-10 — — EP disclosed
US-20090030032-A1 Bicyclic Compound, Production and Use Thereof TAKEDA CHEMICAL INDUSTRIES LTD. (JP) 2009-01-29 — — US disclosed
US-20080161287-A1 Bicyclic compound, production and use thereof TAKEDA PHARMACEUTICAL COMPANY, LTD (JP) 2008-07-03 — — US disclosed
US-7371772-B2 Bicyclic compound, production and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-05-13 — — US disclosed
EP-1889839-A1 Bicyclic compound, production and use as HIV inhibitors Takeda Pharmaceutical Company Limited (JP) 2008-02-20 — — EP disclosed
US-20050107606-A1 Process for producing optically active sulfoxide derivative TATKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-05-19 — — US disclosed
US-20040259876-A1 Bicyclic compound, production and use thereof TOBIRA THERAPEUTICS, INC. 2004-12-23 — — US disclosed
EP-1484322-A1 PROCESS FOR PRODUCING OPTICALLY ACTIVE SULFOXIDE DERIVATIVE Takeda Pharmaceutical Company Limited (JP) 2004-12-08 — — 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 (8 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-20040259876-A1 Bicyclic compound, production and use thereof CCR5, CCR1, CCR2 CYP2C9 901/4885MAPT 4542/4885CYP1A2 1097/4885
US-20050107606-A1 Process for producing optically active sulfoxide derivative CCR5, OPRM1, CXCR4 CYP2C9 630/4885MAPT 4579/4885CYP1A2 772/4885
US-20090030032-A1 Bicyclic Compound, Production and Use Thereof CCR5, CCR1, CCR2 CYP2C9 847/4885MAPT 4695/4885CYP1A2 1059/4885
US-20120232028-A1 Bicyclic Compound, Production and Use Thereof CCR5, CCR1, CCR2 CYP2C9 847/4885MAPT 4695/4885CYP1A2 1059/4885
US-20160008326-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF CCR5, CCR1, CCR2 CYP2C9 841/4885MAPT 4693/4885CYP1A2 1048/4885
US-20190038604-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF CCR5, CCR1, CCR2 CYP2C9 847/4885MAPT 4695/4885CYP1A2 1059/4885
US-20200297700-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF CCR5, CCR1, CCR2 CYP2C9 847/4885MAPT 4695/4885CYP1A2 1059/4885
US-20080161287-A1 Bicyclic compound, production and use thereof CCR5, CCR1, CCR2 CYP2C9 847/4885MAPT 4695/4885CYP1A2 1059/4885

“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.