Sugi Predict

Sugi Predict / Compounds / SCHEMBL3458728

SCHEMBL3458728

SCHEMBL3458728

CCCN1CCCC/C(C(=O)OC)=C/c2cc(Br)ccc21

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.41
▸ MEN1 O00255 3/20 0.41
▸ KMT2A Q03164 3/20 0.41
▸ MAPT P10636 3/20 0.41
▸ KDM4E B2RXH2 2/20 0.41
▸ TP53 P04637 2/20 0.41
▸ LMNA P02545 1/20 0.41
▸ GAA P10253 1/20 0.41
▸ CASP1 P29466 1/20 0.41
▸ HTT P42858 1/20 0.41
▸ CASP7 P55210 1/20 0.41
▸ SMAD3 P84022 1/20 0.41
▸ HSD17B10 Q99714 1/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.41
▸ HDAC1 Q13547 4/20 0.40
▸ HDAC6 Q9UBN7 4/20 0.40
▸ HDAC8 Q9BY41 1/20 0.40
▸ CCR5 P51681 6/20 0.38
▸ CYP1A2 P05177 1/20 0.36
▸ CYP2C9 P11712 1/20 0.36

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
SCHEMBL3458727 1.00 ALDH1A1 (0.41) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL3458729 1.00 ALDH1A1 (0.41) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL3459348 0.97 KMT2A (0.42) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL3459350 0.97 KMT2A (0.42) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL7541560 0.92 ALDH1A1 (0.36) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL3459970 0.87 HDAC1 (0.42) ALDH1A1MEN1KMT2AMAPTLMNA
SCHEMBL3459969 0.87 HDAC1 (0.42) ALDH1A1MEN1KMT2AMAPTLMNA
SCHEMBL22546119 0.87 ALDH1A1 (0.40) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL3459972 0.87 HDAC1 (0.42) ALDH1A1MEN1KMT2AMAPTLMNA
SCHEMBL6339852 0.86 ALDH1A1 (0.38) ALDH1A1MEN1KMT2AMAPTKDM4E

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 17 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-A1 Bicyclic compound, production and use thereof Tobira Therapeutics, Inc. (US) 2010-07-14 — — 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-20040259876-A1 Bicyclic compound, production and use thereof TOBIRA THERAPEUTICS, INC. 2004-12-23 — — US disclosed
EP-1423376-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF Takeda Chemical Industries, Ltd. (JP) 2004-06-02 — — EP disclosed
WO-2003014105-A9 BICYCLIC COMPOUND, PRODUCTION AND USE AS HIV INHIBITORS TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2003-11-20 — — WO disclosed
WO-2003014105-A1 BICYCLIC COMPOUND, PRODUCTION AND USE AS HIV INHIBITORS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2003-02-20 — — 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 (7 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 ALDH1A1 2570/4885MEN1 3989/4885KMT2A 2416/4885
US-20090030032-A1 Bicyclic Compound, Production and Use Thereof CCR5, CCR1, CCR2 ALDH1A1 2749/4885MEN1 3639/4885KMT2A 2249/4885
US-20120232028-A1 Bicyclic Compound, Production and Use Thereof CCR5, CCR1, CCR2 ALDH1A1 2749/4885MEN1 3639/4885KMT2A 2249/4885
US-20160008326-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF CCR5, CCR1, CCR2 ALDH1A1 2749/4885MEN1 3684/4885KMT2A 2208/4885
US-20190038604-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF CCR5, CCR1, CCR2 ALDH1A1 2749/4885MEN1 3639/4885KMT2A 2249/4885
US-20200297700-A1 BICYCLIC COMPOUND, PRODUCTION AND USE THEREOF CCR5, CCR1, CCR2 ALDH1A1 2749/4885MEN1 3639/4885KMT2A 2249/4885
US-20080161287-A1 Bicyclic compound, production and use thereof CCR5, CCR1, CCR2 ALDH1A1 2749/4885MEN1 3639/4885KMT2A 2249/4885

“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.