SCHEMBL5113527

SCHEMBL5113527

O=C(O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.70

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.70
MEN1 O00255 3/20 0.70
PKM P14618 1/20 0.70
ALDH1A1 P00352 2/20 0.67
STAT3 P40763 1/20 0.64
MAPT P10636 9/20 0.59
NPC1 O15118 1/20 0.59
RAB9A P51151 1/20 0.59
SMN1; SMN2 Q16637 1/20 0.59
GAA P10253 2/20 0.58
HTT P42858 2/20 0.58
LMNA P02545 2/20 0.57
THRB P10828 1/20 0.57
AKR1B1 P15121 1/20 0.56
AKR1C4 P17516 1/20 0.56
AKR1C3 P42330 1/20 0.56
AKR1C2 P52895 1/20 0.56
AKR1C1 Q04828 1/20 0.56
POLB P06746 1/20 0.56
KCNMA1 Q12791 1/20 0.54

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
SCHEMBL5113536 1.00 KMT2A (0.70) KMT2AMEN1PKMALDH1A1STAT3
SCHEMBL8612145 0.86 MAPT (0.63) KMT2AMEN1PKMALDH1A1STAT3
SCHEMBL29392652 0.82 GAA (0.67) KMT2AMEN1PKMALDH1A1MAPT
SCHEMBL112411 0.82 GAA (0.67) KMT2AMEN1PKMALDH1A1MAPT
SCHEMBL29653763 0.81 GAA (0.66) KMT2AMEN1PKMALDH1A1STAT3
SCHEMBL7261922 0.81 GAA (0.66) KMT2AMEN1PKMALDH1A1STAT3
SCHEMBL5606246 0.81 KCNMA1 (0.64) KMT2AMEN1PKMALDH1A1STAT3
SCHEMBL622263 0.81 ALDH1A1 (0.64) KMT2AMEN1PKMALDH1A1MAPT
Hydrochloric Acid SCHEMBL8114256 0.81 GAA (0.65) KMT2AMEN1PKMALDH1A1MAPT
SCHEMBL7516309 0.80 ALDH1A1 (0.62) KMT2AMEN1PKMALDH1A1STAT3

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 6 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
US-3992378-A HYPNOTIC AGENTS ELI LILLY AND COMPANY (US) 1976-11-16 US disclosed
US-3962440-A Quinoxaline compounds as hypnotic agents ELI LILLY AND COMPANY (US) 1976-06-08 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-20080108638-A1 2-Sulfanyl-Benzoimidazol-1-Yl-Acetic Acid Derivatives as Crth2 Antagonists HRH2, HRH1, HRH3 KMT2A 3454/4885MEN1 4731/4885PKM 3567/4885

“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.