SCHEMBL13433933

SCHEMBL13433933

CC1(Cc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])OCCO1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 4/20 0.38
TXNRD1 Q16881 1/20 0.36
ALDH1A1 P00352 3/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
MAPT P10636 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
TP53 P04637 1/20 0.35
CASP3 P42574 1/20 0.35
HTT P42858 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
SENP7 Q9BQF6 1/20 0.35
THRB P10828 1/20 0.34
CES1 P23141 1/20 0.34
MITF O75030 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
POLB P06746 2/20 0.33
LRRK2 Q5S007 1/20 0.33
TGM2 P21980 1/20 0.33
MAOA P21397 1/20 0.33

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
SCHEMBL13433932 0.80 SLC6A4 (0.36) TP53CES1SMN1; SMN2LRRK2TGM2
SCHEMBL13433904 0.77 CYP1A2 (0.43) TXNRD1ALDH1A1MEN1KMT2AMAPT
SCHEMBL28550353 0.76 SMN1; SMN2 (0.39) TXNRD1ALDH1A1MEN1KMT2AMAPT
SCHEMBL31191337 0.73 CYP1A2 (0.58) ALDH1A1MEN1KMT2AMAPTTP53
SCHEMBL31191330 0.72 PDGFRB (0.53) TXNRD1ALDH1A1MEN1KMT2AMAPT
SCHEMBL2540815 0.71 ALDH1A1 (0.50) TXNRD1ALDH1A1MEN1KMT2AMAPT
SCHEMBL31714528 0.71 ALDH1A1 (0.50) TXNRD1ALDH1A1MEN1KMT2AMAPT
SCHEMBL203169 0.71 MAPT (0.53) ALDH1A1MEN1KMT2AMAPTTDP1
SCHEMBL21345782 0.70 CXCR2 (0.39) KCNH2TXNRD1ALDH1A1MEN1KMT2A
SCHEMBL9705483 0.70 KCNH2 (0.33) KCNH2TXNRD1ALDH1A1MAPTSMN1; SMN2

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-7683092-B2 Crystalline forms of antidiabetic compounds MERCK SHARP & DOHME CORP. (US) 2010-03-23 US disclosed
US-7683092-B2 Crystalline forms of antidiabetic compounds MERCK SHARP & DOHME CORP. (US) 2010-03-23 US disclosed
US-20080221198-A1 Novel Crystalline Forms of Antidiabetic Compounds MERCK SHARP & DOHME CORP. 2008-09-11 US disclosed
US-20080221198-A1 Novel Crystalline Forms of Antidiabetic Compounds MERCK SHARP & DOHME CORP. 2008-09-11 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-20080221198-A1 Novel Crystalline Forms of Antidiabetic Compounds FFAR2, PPARG, PPARA KCNH2 2253/4885TXNRD1 1562/4885ALDH1A1 3241/4885

“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.