SCHEMBL4548458

SCHEMBL4548458

O=C(O)CCc1ccc(-c2cnn[nH]2)cc1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 9/20 0.53
KEAP1 Q14145 1/20 0.46
P4HTM Q9NXG6 1/20 0.44
TBXAS1 P24557 2/20 0.43
RXRA P19793 1/20 0.43
RXRB P28702 1/20 0.43
RXRG P48443 1/20 0.43
FFAR4 Q5NUL3 2/20 0.42
CYP4F2 P78329 2/20 0.41
CYP4A11 Q02928 2/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
MAP4K4 O95819 1/20 0.41
MMP12 P39900 1/20 0.41

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
SCHEMBL20497328 0.77 CYP1A2 (0.41) MAP4K4
SCHEMBL5020153 0.77 NPC1 (0.53) CA2
SCHEMBL3533619 0.75 FFAR1 (0.87) FFAR1KEAP1RXRARXRBRXRG
SCHEMBL14066660 0.75 FFAR1 (0.87) FFAR1KEAP1RXRARXRBRXRG
SCHEMBL13411815 0.75 POLB (0.33)
SCHEMBL69746 0.73 FFAR1 (0.81) FFAR1KEAP1P4HTMFFAR4CA1
SCHEMBL18641312 0.73 ASIC3 (0.53)
Hydrochloric Acid SCHEMBL25264643 0.71 FFAR1 (0.77) FFAR1KEAP1P4HTMTBXAS1FFAR4
SCHEMBL20972944 0.71 CYP1A2 (0.40) FFAR1KEAP1P4HTMTBXAS1
SCHEMBL1187135 0.70 RPS6KA3 (0.42)

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-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 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-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, GPR119 FFAR1 4/4885KEAP1 1215/4885P4HTM 1700/4885
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 FFAR1 3/4885KEAP1 1265/4885P4HTM 1796/4885

“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.