SCHEMBL12405394

SCHEMBL12405394

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

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.53
▸ SLC7A5 Q01650 1/20 0.53
▸ REN P00797 1/20 0.47
▸ ALDH1A1 P00352 4/20 0.46
▸ HRH4 Q9H3N8 3/20 0.46
▸ HRH3 Q9Y5N1 3/20 0.46
▸ NFKB1 P19838 2/20 0.46
▸ MEN1 O00255 1/20 0.46
▸ GLA P06280 1/20 0.46
▸ KMT2A Q03164 1/20 0.46
▸ CYP1A2 P05177 1/20 0.46
▸ THPO P40225 1/20 0.46
▸ CPB2 Q96IY4 1/20 0.46
▸ CA1 P00915 2/20 0.45
▸ CA2 P00918 2/20 0.45
▸ ITGB2 P05107 2/20 0.45
▸ ICAM1 P05362 2/20 0.45
▸ ITGAL P20701 2/20 0.45
▸ LMNA P02545 1/20 0.45
▸ APEX1 P27695 1/20 0.45

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
SCHEMBL31326521 0.83 CYP3A4 (0.54) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL14490956 0.83 CYP3A4 (0.54) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL15834045 0.83 CYP3A4 (0.54) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL10092612 0.81 CYP3A4 (0.51) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL11615796 0.81 CYP3A4 (0.51) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL17697368 0.80 CYP3A4 (0.54) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL17846596 0.78 CYP3A4 (0.64) CYP3A4SLC7A5ALDH1A1HRH4HRH3
SCHEMBL12711228 0.77 REN (0.54) CYP3A4SLC7A5RENALDH1A1HRH4
SCHEMBL5494124 0.76 ITGB2 (0.61) CYP3A4SLC7A5ALDH1A1NFKB1CYP1A2
SCHEMBL14952736 0.76 ITGB2 (0.61) CYP3A4SLC7A5ALDH1A1NFKB1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8470841-B2 Heterocyclic compounds, processes for their preparation, medicaments comprising these compounds, and the use thereof SANOFI (FR) 2013-06-25 — — US disclosed
US-20110183998-A1 HETEROCYCLIC COMPOUNDS, PROCESSES FOR THEIR PREPARATION, MEDICAMENTS COMPRISING THESE COMPOUNDS, AND THE USE THEREOF SANOFI-AVENTIS (FR) 2011-07-28 — — 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 (1 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-20110183998-A1 HETEROCYCLIC COMPOUNDS, PROCESSES FOR THEIR PREPARATION, MEDICAMENTS COMPRISING THESE COMPOUNDS, AND THE USE THEREOF CS, CYP11B1, GPR119 CYP3A4 305/4885SLC7A5 2017/4885REN 190/4885

“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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