SCHEMBL21090512

SCHEMBL21090512

CC(C)(C)NCCC(=O)N[C@@H](CCc1cnc[nH]1)C(=O)O

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 4/20 0.51
▸ HRH4 Q9H3N8 2/20 0.51
▸ SLC6A5 Q9Y345 1/20 0.47
▸ EPHX2 P34913 1/20 0.46
▸ SLC15A2 Q16348 1/20 0.45
▸ QPCT Q16769 1/20 0.43
▸ QPCTL Q9NXS2 1/20 0.43
▸ CYP3A4 P08684 1/20 0.43
▸ CYP2D6 P10635 1/20 0.43
▸ TSHR P16473 1/20 0.43
▸ CYP2C19 P33261 1/20 0.43
▸ GGT1 P19440 1/20 0.42
▸ LMNA P02545 1/20 0.42
▸ ITGB2 P05107 1/20 0.42
▸ ICAM1 P05362 1/20 0.42
▸ ITGAL P20701 1/20 0.42

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
SCHEMBL21089952 0.88 SLC6A5 (0.59) HRH3HRH4SLC6A5EPHX2SLC15A2
SCHEMBL21090525 0.88 SLC6A5 (0.59) HRH3HRH4SLC6A5EPHX2SLC15A2
SCHEMBL16364167 0.75 SLC6A5 (0.62) HRH3HRH4SLC6A5EPHX2SLC15A2
SCHEMBL18381292 0.74 QPCT (0.60) QPCTQPCTLCYP3A4CYP2D6TSHR
SCHEMBL21309579 0.73 DHFR (0.41) —
SCHEMBL29615190 0.73 EPHX2 (0.60) SLC6A5EPHX2SLC15A2QPCTQPCTL
SCHEMBL3057446 0.73 EPHX2 (0.60) SLC6A5EPHX2SLC15A2QPCTQPCTL
SCHEMBL21089945 0.73 EPHX2 (0.60) HRH3HRH4SLC6A5EPHX2SLC15A2
SCHEMBL27675779 0.73 EPHX2 (0.60) SLC6A5EPHX2SLC15A2QPCTQPCTL
SCHEMBL13036472 0.72 HRH3 (0.78) HRH3HRH4QPCTQPCTLTSHR

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 HRH3 341/4885HRH4 139/4885SLC6A5 360/4885
US-11078154-B2 Compositions and methods for the treatment of irritable bowel syndrome SI, SLC10A2, ALPI HRH3 130/4885HRH4 51/4885SLC6A5 100/4885
US-20190177267-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME SI, SLC10A2, F5 HRH3 341/4885HRH4 139/4885SLC6A5 360/4885

“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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