SCHEMBL2609992

SCHEMBL2609992

CC(C)c1cccc2c[n+]([O-])ccc12

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 3/20 0.36
CYP1A2 P05177 2/20 0.36
GABRG2 P18507 2/20 0.36
GABRB3 P28472 2/20 0.36
LMNA P02545 2/20 0.36
GABRB2 P47870 2/20 0.36
FAAH O00519 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CYP3A4 P08684 1/20 0.36
HPGD P15428 1/20 0.36
TSHR P16473 1/20 0.36
GABRB1 P18505 1/20 0.36
PTGS1 P23219 1/20 0.36
SLC6A2 P23975 1/20 0.36
HTR2C P28335 1/20 0.36
GABRA5 P31644 1/20 0.36
GABRA3 P34903 1/20 0.36
HTR2B P41595 1/20 0.36
GABRA2 P47869 1/20 0.36

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
SCHEMBL16624866 0.86 KCNN2 (0.39) GABRA1CYP1A2GABRG2GABRB3LMNA
SCHEMBL15631174 0.80 GABRA1 (0.38) GABRA1CYP1A2GABRG2GABRB3LMNA
SCHEMBL16624865 0.78 ALDH1A1 (0.35) GABRA1CYP1A2GABRB2ALDH1A1CYP2C9
SCHEMBL13925373 0.76 CYP2A6 (0.50) CYP1A2CA1CA2CYP3A4HPGD
SCHEMBL66681 0.72 ALDH1A1 (0.60) GABRA1CYP1A2GABRG2GABRB3LMNA
SCHEMBL5183808 0.72 CYP1A2 (0.50) CYP1A2CYP3A4GPR84ALDH1A1CYP2C9
SCHEMBL18480076 0.72 GPR84 (0.37) GPR84
SCHEMBL20292597 0.72 GPR84 (0.37) HPGDGPR84
SCHEMBL248055 0.72 GPR84 (0.37) BLMGPR84ALDH1A1
SCHEMBL11310675 0.72 ALDH1A1 (0.50) CYP1A2LMNACYP3A4HPGDTSHR

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-20150099781-A1 Compounds and Methods for Treating Mammalian Gastrointestinal Microbial Infections NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-04-09 US disclosed
US-20120101096-A1 Compounds and Methods for Treating Mammalian Gastrointestinal Microbial Infections University of Georgia Foundation, Inc. (US) 2012-04-26 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 (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-20120101096-A1 Compounds and Methods for Treating Mammalian Gastrointestinal Microbial Infections IMPDH1, IMPDH2, IMPA1 GABRA1 3608/4885CYP1A2 183/4885GABRG2 3786/4885
US-20150099781-A1 Compounds and Methods for Treating Mammalian Gastrointestinal Microbial Infections IMPDH1, IMPDH2, IMPA1 GABRA1 3608/4885CYP1A2 183/4885GABRG2 3786/4885

“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.