Sugi Predict

Sugi Predict / Compounds / SCHEMBL2654553

SCHEMBL2654553

SCHEMBL2654553

CC(CCN1CCOCC1)(C[N+](=O)[O-])SCc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ MAPK1 P28482 1/20 0.44
▸ OPRM1 P35372 1/20 0.44
▸ OPRD1 P41143 1/20 0.44
▸ POLB P06746 2/20 0.43
▸ SIGMAR1 Q99720 1/20 0.43
▸ CYP2C19 P33261 3/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ CYP1A2 P05177 1/20 0.40
▸ CYP2D6 P10635 1/20 0.40
▸ LMNA P02545 2/20 0.39
▸ ALDH1A1 P00352 2/20 0.39
▸ USP2 O75604 1/20 0.38
▸ HTT P42858 1/20 0.38
▸ KMT2A Q03164 4/20 0.38
▸ MEN1 O00255 3/20 0.38
▸ MAPT P10636 1/20 0.38
▸ LTA4H P09960 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
SCHEMBL2655784 0.85 SIGMAR1 (0.47) MAPK1OPRM1OPRD1POLBSIGMAR1
SCHEMBL9072990 0.82 MAPK1 (0.45) MAPK1OPRM1OPRD1POLBSIGMAR1
SCHEMBL2656196 0.76 CYP3A4 (0.41) POLBCYP2C19CYP3A4CYP1A2CYP2D6
SCHEMBL13083384 0.72 SIGMAR1 (0.49) OPRM1OPRD1POLBSIGMAR1ALDH1A1
SCHEMBL9299013 0.71 CYP1A2 (0.56) POLBCYP3A4CYP1A2CYP2D6LMNA
SCHEMBL3831021 0.66 SIGMAR1 (0.50) OPRM1OPRD1POLBSIGMAR1CYP2C19
Aniline SCHEMBL27545632 0.66 KCNJ1 (0.46) MAPK1OPRM1OPRD1POLBSIGMAR1
SCHEMBL427423 0.65 KCNJ1 (0.55) POLBLMNAALDH1A1HTTKMT2A
SCHEMBL14376102 0.65 ACHE (0.46) CYP2C19CYP1A2CYP2D6LMNAALDH1A1
SCHEMBL6429213 0.64 CYP1A2 (0.47) MAPK1POLBSIGMAR1CYP3A4CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8410087-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-04-02 — — US disclosed
US-8410087-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-04-02 — — US disclosed
US-8410087-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-04-02 — — US disclosed
CN-101573357-B Indole compound TAKAEDA CHEMICAL IND LTD 2013-01-23 — — CN disclosed
EP-2508524-A2 Indole compound Takeda Pharmaceutical Company Limited (JP) 2012-10-10 — — EP disclosed
US-7777047-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-17 — — US disclosed
US-7777047-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-17 — — US disclosed
US-20100144702-A1 INDOLE COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-06-10 — — US disclosed
US-20100144702-A1 INDOLE COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-06-10 — — US disclosed
US-20100137610-A1 Indole compound YASUMA TSUNEO 2010-06-03 — — US disclosed
US-7718798-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-05-18 — — US disclosed
US-7652133-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-01-26 — — US disclosed
US-7652133-B2 Indole compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-01-26 — — US disclosed
US-20090286975-A1 Indole compound YASUMA TSUNEO 2009-11-19 — — US disclosed
US-20090286975-A1 Indole compound YASUMA TSUNEO 2009-11-19 — — US disclosed
CN-101573357-A Indole compound TAKEDA PHARMACEUTICAL (JP) 2009-11-04 — — CN disclosed
EP-2074119-A1 INDOLE COMPOUND Takeda Pharmaceutical Company Limited (JP) 2009-07-01 — — EP disclosed
WO-2008050821-A1 INDOLE COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-05-02 — — WO disclosed
US-20080096877-A1 Glucokinase activators; prophylaxis or treatment of diabetes, obesity; sulfonamide or sulfonate-functional thiazole or thiadiazole-substituted indoles; N,N-dimethyl-2-{4-[(2-{7-[methyl(2-thienylsulfonyl)amino]-1H-indol-2-yl}-1,3-thiazol-5-yl)methyl]piperazin-1-yl}acetamide for example TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-04-24 — — US disclosed
US-20080096877-A1 Glucokinase activators; prophylaxis or treatment of diabetes, obesity; sulfonamide or sulfonate-functional thiazole or thiadiazole-substituted indoles; N,N-dimethyl-2-{4-[(2-{7-[methyl(2-thienylsulfonyl)amino]-1H-indol-2-yl}-1,3-thiazol-5-yl)methyl]piperazin-1-yl}acetamide for example TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-04-24 — — 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 (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-20100144702-A1 INDOLE COMPOUND GCKR, GPR119, SLC5A1 MAPK1 380/4885OPRM1 1912/4885OPRD1 1975/4885
US-20100137610-A1 Indole compound GCKR, GPR119, SLC5A1 MAPK1 380/4885OPRM1 1912/4885OPRD1 1975/4885
US-20090286975-A1 Indole compound GCKR, GPR119, SLC5A1 MAPK1 380/4885OPRM1 1912/4885OPRD1 1975/4885
US-20080096877-A1 Glucokinase activators; prophylaxis or treatment of diabetes, obesity; sulfonamide or sulfonate-functional thiazole or thiadiazole-substituted indoles; N,N-dimethyl-2-{4-[(2-{7-[methyl(2-thienylsulfonyl)amino]-1H-indol-2-yl}-1,3-thiazol-5-yl)methyl]piperazin-1-yl}acetamide for example GCKR, GCK, KHK MAPK1 430/4885OPRM1 3042/4885OPRD1 2547/4885

“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.