SCHEMBL2276223

SCHEMBL2276223

COC(=O)c1cnc2c(c1)nc(-c1ccc(OC(F)(F)F)cc1)n2C(C)C

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
IDH1 O75874 5/20 0.46
MRGPRX4 Q96LA9 1/20 0.40
ABL1 P00519 5/20 0.40
SCN10A Q9Y5Y9 3/20 0.40
ADORA3 P0DMS8 1/20 0.40
HDAC3 O15379 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
GRIN2B Q13224 1/20 0.38

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
SCHEMBL2282517 0.91 IDH1 (0.45) IDH1ABL1ADORA3GRIN2B
SCHEMBL12374628 0.87 TDP1 (0.40)
SCHEMBL2277943 0.76 NAMPT (0.49) ABL1
SCHEMBL12374627 0.74 KDM4E (0.45)
SCHEMBL13352584 0.74 PIK3CD (0.47) IDH1MRGPRX4GRIN2B
SCHEMBL17942219 0.73 IDH1 (0.61) IDH1HDAC3HDAC1HDAC2HDAC8
SCHEMBL17942253 0.71 CHEK2 (0.55) IDH1MRGPRX4SCN10AADORA3HDAC1
SCHEMBL640664 0.69 SCN10A (0.67) MRGPRX4ABL1SCN10A
SCHEMBL5128240 0.69 RXFP1 (0.56) MRGPRX4ABL1SCN10AADORA3
SCHEMBL25070964 0.68 CYP11B1 (0.47) MRGPRX4ABL1SCN10AADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2358202-B1 BENZIMIDAZOLE AND AZA-BENZIMIDAZOLE CARBOXAMIDES MERCK SHARP & DOHME (US) 2016-06-15 EP disclosed
US-8470819-B2 Benzimidazole and aza-benzimidazole carboxamides MERCK SHARP & DOHME CORP. (US) 2013-06-25 US disclosed
US-8470819-B2 Benzimidazole and aza-benzimidazole carboxamides MERCK SHARP & DOHME CORP. (US) 2013-06-25 US disclosed
US-20110207750-A1 BENZIMIDAZOLE AND AZA-BENZIMIDAZOLE CARBOXAMIDES MERCK SHARP & DOHME LLC 2011-08-25 US disclosed
US-20110207750-A1 BENZIMIDAZOLE AND AZA-BENZIMIDAZOLE CARBOXAMIDES MERCK SHARP & DOHME LLC 2011-08-25 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-20110207750-A1 BENZIMIDAZOLE AND AZA-BENZIMIDAZOLE CARBOXAMIDES PAFAH1B3, PAFAH1B2, PAF1 IDH1 4594/4885MRGPRX4 31/4885ABL1 2331/4885

“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.