SCHEMBL21089945

SCHEMBL21089945

CC(C)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EPHX2 P34913 1/20 0.60
▸ SLC6A5 Q9Y345 1/20 0.60
▸ ITGB2 P05107 3/20 0.55
▸ ICAM1 P05362 3/20 0.55
▸ ITGAL P20701 3/20 0.55
▸ CYP3A4 P08684 2/20 0.53
▸ ALDH1A1 P00352 1/20 0.53
▸ CYP1A2 P05177 1/20 0.53
▸ CYP2C19 P33261 1/20 0.53
▸ SLC15A2 Q16348 1/20 0.50
▸ CA1 P00915 3/20 0.49
▸ CA2 P00918 3/20 0.49
▸ HRH4 Q9H3N8 2/20 0.48
▸ HRH3 Q9Y5N1 2/20 0.48
▸ SLC7A5 Q01650 1/20 0.47
▸ AGTR2 P50052 1/20 0.45
▸ GGT1 P19440 1/20 0.44
▸ HIF1A Q16665 1/20 0.42
▸ FAAH O00519 1/20 0.41
▸ CNR1 P21554 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
SCHEMBL16364167 0.88 SLC6A5 (0.62) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL27675779 0.85 EPHX2 (0.60) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL3057446 0.85 EPHX2 (0.60) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL29615190 0.85 EPHX2 (0.60) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL19865798 0.85 EPHX2 (0.60) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL14032422 0.85 SLC6A5 (0.71) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL21089952 0.84 SLC6A5 (0.59) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL21090525 0.84 SLC6A5 (0.59) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL18381347 0.84 SLC6A5 (0.61) EPHX2SLC6A5ITGB2ICAM1ITGAL
SCHEMBL29071832 0.83 SLC6A5 (0.63) EPHX2SLC6A5ITGB2ICAM1ITGAL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220162156-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME Cellix Bio Provate Limited (IN) 2022-05-26 — — US disclosed
US-11078154-B2 Compositions and methods for the treatment of irritable bowel syndrome CELLIX BIO PRIVATE LIMITED (IN) 2021-08-03 — — US disclosed
US-20190177267-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME CELLIX BIO PRIVATE LIMITED (IN) 2019-06-13 — — 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 (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-20220162156-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME SI, SLC10A2, F5 EPHX2 999/4885SLC6A5 360/4885ITGB2 1771/4885
US-11078154-B2 Compositions and methods for the treatment of irritable bowel syndrome SI, SLC10A2, ALPI EPHX2 1726/4885SLC6A5 100/4885ITGB2 2624/4885
US-20190177267-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME SI, SLC10A2, F5 EPHX2 999/4885SLC6A5 360/4885ITGB2 1771/4885

“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.

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