SCHEMBL1362522

SCHEMBL1362522

NCCNC(=O)[C@H](NC(=O)C[O])c1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 2/20 0.55
TACR3 P29371 2/20 0.55
GPR88 Q9GZN0 1/20 0.50
LTA4H P09960 1/20 0.45
F10 P00742 5/20 0.45
PRSS1 P07477 3/20 0.45
F2 P00734 2/20 0.43
CNR1 P21554 1/20 0.42
CNR2 P34972 1/20 0.42
CTSS P25774 1/20 0.41
CTSK P43235 1/20 0.41

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
SCHEMBL6157147 0.88 TACR1 (0.55) TACR1TACR3GPR88LTA4HF10
SCHEMBL1362244 0.87 CYP3A4 (0.47) TACR1TACR3F10PRSS1CNR1
SCHEMBL6617399 0.85 ACE (0.46) CNR1CNR2
SCHEMBL1362526 0.82 CTSS (0.41) F10PRSS1F2CTSSCTSK
SCHEMBL2945634 0.82 MME (0.48) CTSSCTSK
SCHEMBL5741002 0.82 CNR1 (0.39) TACR1TACR3CNR1CNR2CTSS
SCHEMBL1360839 0.81 TACR1 (0.41) TACR1TACR3CNR1CTSSCTSK
SCHEMBL5422657 0.80 TACR1 (0.44) TACR1TACR3F10PRSS1
SCHEMBL1360814 0.79 MMP1 (0.45)
SCHEMBL5742688 0.78 CTSS (0.40) CTSSCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1501813-B1 Benzothiadiazepine derivatives, processes for their preparation and pharmaceutical compositions containing them ALBIREO AB (SE) 2013-08-14 EP disclosed
US-8067584-B2 Benzothiazepine derivatives ALBIREO AB (SE) 2011-11-29 US disclosed
EP-1430040-B1 BENZOTHIAZEPINE DERIVATIVES ALBIREO AB (SE) 2009-08-05 EP disclosed
US-7238684-B2 Benzothiadiazepine derivatives, processes for their preparation and pharmaceutical compositions containing them ASTRAZENECA AB (SE) 2007-07-03 US disclosed
US-7192946-B2 Benzothiazepine derivatives ASTRAZENECA AB (SE) 2007-03-20 US disclosed
US-20060094884-A1 Benzothiazepine and benzothiepine derivatives ALBIREO AB (SE) 2006-05-04 US disclosed
EP-1597245-A1 BENZOTHIAZEPINE AND BENZOTHIEPINE DERIVATIVES AstraZeneca AB (SE) 2005-11-23 EP disclosed
US-20050143368-A1 Chemical compounds ALBIREO AB (SE) 2005-06-30 US disclosed
EP-1501813-A2 BENZOTHIADIAZEPINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Astrazeneca AB (SE) 2005-02-02 EP disclosed
US-20040254160-A1 Benzothiazepine derivatives ELOBIX AB (SE) 2004-12-16 US disclosed
WO-2004076430-A1 BENZOTHIAZEPINE AND BENZOTHIEPINE DERIVATIVES ASTRAZENECA AB (SE) 2004-09-10 WO disclosed
WO-2003091232-A2 BENZOTHIADIAZEPINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM ASTRAZENECA AB (SE) 2003-11-06 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 (3 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-20050143368-A1 Chemical compounds SLC10A2, SLC10A1, ABCB11 TACR1 234/4885TACR3 1148/4885GPR88 724/4885
US-20040254160-A1 Benzothiazepine derivatives SLC10A2, SLC10A1, ABCB11 TACR1 664/4885TACR3 1734/4885GPR88 577/4885
US-20060094884-A1 Benzothiazepine and benzothiepine derivatives SLC10A2, SLC10A1, ABCB11 TACR1 806/4885TACR3 2123/4885GPR88 1023/4885

“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.