SCHEMBL1003113

SCHEMBL1003113

CC[C@]1(C(=O)O)C[C@H]1c1ccc(-c2nc(C3CC3)oc2Br)cc1

nearest known ligand 0.32

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
DGAT1 O75907 9/20 0.32
SOAT1 P35610 5/20 0.32
HDAC4 P56524 2/20 0.32
FAAH O00519 1/20 0.32
CHRM2 P08172 1/20 0.32
DGAT2 Q96PD7 1/20 0.32
PDE10A Q9Y233 1/20 0.32
CYP2C9 P11712 1/20 0.32
ALDH1A1 P00352 1/20 0.32
SLC2A1 P11166 2/20 0.31

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
SCHEMBL1003346 0.78 HCRTR2 (0.38) DGAT1
SCHEMBL15766917 0.73 KDM1A (0.51) HDAC4ALDH1A1
SCHEMBL1000359 0.73 KDM1A (0.51) HDAC4ALDH1A1
SCHEMBL15766918 0.73 KDM1A (0.51) HDAC4ALDH1A1
SCHEMBL3267276 0.73 RXRA (0.49) HDAC4PDE10ACYP2C9
SCHEMBL1003112 0.72 MAPT (0.36) DGAT1SOAT1FAAHCHRM2DGAT2
SCHEMBL9820886 0.71 KDM1A (0.35) CYP2C9
SCHEMBL11700667 0.69 KDM1A (0.51)
SCHEMBL15767640 0.69 KDM1A (0.51)
SCHEMBL1943935 0.69 KDM1A (0.51)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011094209-A1 PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF PAIN AND OTHER INDICATONS MERCK SHARP & DOHME CORP. (US) 2011-08-04 WO disclosed
US-20110144119-A1 OXAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH MERCK SHARP & DOHME LLC 2011-06-16 US disclosed
US-20110021531-A1 OXAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH MERCK SHARP & DOHME CORP. 2011-01-27 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-20110144119-A1 OXAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH FAAH, FAAH2, ALOX5 DGAT1 563/4885SOAT1 690/4885HDAC4 352/4885
US-20110021531-A1 OXAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH FAAH, FAAH2, ALOX5 DGAT1 408/4885SOAT1 432/4885HDAC4 418/4885

“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.