SCHEMBL5122161

SCHEMBL5122161

CC(C)(C)C(C(=O)O)n1c(S)nc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.40
▸ LMNA P02545 3/20 0.40
▸ MAPT P10636 3/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ APOBEC3A P31941 1/20 0.40
▸ HTT P42858 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ APOBEC3G Q9HC16 1/20 0.40
▸ IRAK4 Q9NWZ3 1/20 0.40
▸ KMT2A Q03164 4/20 0.39
▸ PKM P14618 2/20 0.38
▸ GNRHR P30968 4/20 0.38
▸ MEN1 O00255 2/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ CYP2D6 P10635 1/20 0.37

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
SCHEMBL5122165 1.00 ALDH1A1 (0.40) ALDH1A1LMNAMAPTKDM4EAPOBEC3A
SCHEMBL5105584 0.91 ALDH1A1 (0.41) ALDH1A1LMNAMAPTNPSR1IRAK4
SCHEMBL5105590 0.91 ALDH1A1 (0.41) ALDH1A1LMNAMAPTNPSR1IRAK4
SCHEMBL5109387 0.77 APAF1 (0.41) ALDH1A1LMNAMAPTKDM4EKMT2A
SCHEMBL5112310 0.77 GNRHR (0.43) ALDH1A1LMNAMAPTKMT2AGNRHR
SCHEMBL5122463 0.75 HCRTR1 (0.45) ALDH1A1LMNAKMT2AGNRHRMEN1
SCHEMBL5122457 0.75 HCRTR1 (0.45) ALDH1A1LMNAKMT2AGNRHRMEN1
SCHEMBL25736837 0.73 MAPT (0.44) ALDH1A1LMNAMAPTKDM4EAPOBEC3A
SCHEMBL5122736 0.73 PTGDR2 (0.47) ALDH1A1MAPTKDM4EIRAK4KMT2A
SCHEMBL5115178 0.73 MEN1 (0.45) LMNAMAPTKMT2AGNRHRMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8273740-B2 antiallergen; not direct way to change nature of immunological response to allergen; G-protein-coupled \"chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2)\" antagonist for prostaglandin PGD2, that mediates PGD2-dependent migration of blood Th2 cells; ; asthma, rhinitis, COPD ACTELION PHARMACEUTICALS, LTD. (CH) 2012-09-25 — — US disclosed
US-20080108638-A1 2-Sulfanyl-Benzoimidazol-1-Yl-Acetic Acid Derivatives as Crth2 Antagonists ACTELION PHARMACEUTICALS,LTD. (CH) 2008-05-08 — — US disclosed
EP-1784182-A1 2-SULFANYL-BENZIMIDAZOL-1-YL-ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2007-05-16 — — EP disclosed
WO-2006021418-A1 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2006-03-02 — — 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 (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-20080108638-A1 2-Sulfanyl-Benzoimidazol-1-Yl-Acetic Acid Derivatives as Crth2 Antagonists HRH2, HRH1, HRH3 ALDH1A1 470/4885LMNA 4724/4885MAPT 4293/4885

“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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