SCHEMBL6882797

SCHEMBL6882797

CC(C)c1ccc2[nH]c([S+]([O-])Cc3ccccn3)nc2c1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.35
CYP1A2 P05177 5/20 0.35
CYP2E1 P05181 5/20 0.35
CYP2C8 P10632 5/20 0.35
CYP2D6 P10635 5/20 0.35
CYP2C9 P11712 5/20 0.35
CYP2B6 P20813 5/20 0.35
CYP2C19 P33261 5/20 0.35
NPC1 O15118 2/20 0.34
CYP3A4 P08684 4/20 0.34
TAS1R3 Q7RTX0 1/20 0.33
TAS1R1 Q7RTX1 1/20 0.33
MLKL Q8NB16 1/20 0.33
TLR9 Q9NR96 1/20 0.33
TLR8 Q9NR97 1/20 0.33
TLR7 Q9NYK1 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32
KIF11 P52732 1/20 0.32
KDM4E B2RXH2 2/20 0.32
POLB P06746 1/20 0.32

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
SCHEMBL6882801 0.91 CYP1A2 (0.41) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL15016443 0.85 METAP2 (0.43) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL6872820 0.85 CYP1A2 (0.46) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL6441721 0.83 TRPC5 (0.39) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL6440386 0.82 CBFB (0.40) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL6877256 0.82 ALDH1A1 (0.40) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL6440949 0.82 CYP1A2 (0.48) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
SCHEMBL6883703 0.82 METAP2 (0.43) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
Timoprazole SCHEMBL464728 0.81 CYP1A2 (0.51) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6
Timoprazole SCHEMBL563458 0.81 CYP1A2 (0.51) ALDH1A1CYP1A2CYP2E1CYP2C8CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0045200-B1 BENZIMIDAZOLES AND THEIR PHARMACEUTICAL USE THE UPJOHN COMPANY (US) 1988-03-02 EP claimed
US-4359465-A HETEROCYCLIC ALKYLSULFINYL BENZIMIDAZOLES THE UPJOHN COMPANY (US) 1982-11-16 US claimed
EP-0045200-A1 Benzimidazoles and their pharmaceutical use THE UPJOHN COMPANY (US) 1982-02-03 EP claimed
US-4045563-A Substituted 2-[pyridylalkylenesulfinyl]-benzimidazoles with gastric acid secretion inhibiting effects AB HASSLE (SW) 1977-08-30 US claimed
US-20140328861-A1 Combination of CRTH2 Antagonist and a Proton Pump Inhibitor for the Treatment of Eosinophilic Esophagitis ATOPIX THERAPEUTICS LTD (GB) 2014-11-06 US disclosed
US-20040258621-A1 Method of treating snoring and other obstructive breathing disorders SOHNSTEARNS & STERN 2004-12-23 US disclosed
EP-0045200-B1 BENZIMIDAZOLES AND THEIR PHARMACEUTICAL USE THE UPJOHN COMPANY (US) 1988-03-02 EP disclosed
US-4359465-A HETEROCYCLIC ALKYLSULFINYL BENZIMIDAZOLES THE UPJOHN COMPANY (US) 1982-11-16 US disclosed
EP-0045200-A1 Benzimidazoles and their pharmaceutical use THE UPJOHN COMPANY (US) 1982-02-03 EP 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 (2 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-20040258621-A1 Method of treating snoring and other obstructive breathing disorders HRH2, HRH1, HRH4 ALDH1A1 998/4885CYP1A2 230/4885CYP2E1 343/4885
US-20140328861-A1 Combination of CRTH2 Antagonist and a Proton Pump Inhibitor for the Treatment of Eosinophilic Esophagitis HRH2, HRH1, HRH4 ALDH1A1 3414/4885CYP1A2 2194/4885CYP2E1 1998/4885

“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.