SCHEMBL3978800

SCHEMBL3978800

COc1cc(C(=O)C2C(=O)c3cc(-c4nnn(COC(=O)C(C)(C)C)n4)ccc3OC23CCNCC3)nc2c(OC)cccc12

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.36
ACACA Q13085 1/20 0.36
KDM2B Q8NHM5 2/20 0.33
KDM4C Q9H3R0 2/20 0.33
LMNA P02545 3/20 0.32
ALDH1A1 P00352 2/20 0.32
TSHR P16473 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
MAPT P10636 3/20 0.32
MEN1 O00255 2/20 0.32
KMT2A Q03164 2/20 0.32
USP2 O75604 1/20 0.32
GAA P10253 1/20 0.32
POLB P06746 2/20 0.31
ESR1 P03372 1/20 0.31
HPGD P15428 1/20 0.31
RECQL P46063 1/20 0.31
HTT P42858 1/20 0.31
PDE4D Q08499 1/20 0.31
PRKCB P05771 1/20 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
SCHEMBL1439597 1.00 ACACB (0.36) ACACBACACAKDM2BKDM4CLMNA
SCHEMBL4708523 0.88 ACACB (0.37) ACACBACACALMNAALDH1A1TSHR
SCHEMBL4707293 0.88 ACACB (0.37) ACACBACACALMNAALDH1A1TSHR
SCHEMBL4708996 0.83 ACACA (0.35) ACACBACACAALDH1A1MEN1KMT2A
SCHEMBL4760214 0.81 ACACA (0.34) ACACBACACA
SCHEMBL4711163 0.81 ACACA (0.34) ACACBACACAALDH1A1KMT2AHPGD
SCHEMBL4708596 0.80 ACACA (0.36) ACACBACACALMNAALDH1A1HPGD
SCHEMBL2362040 0.79 ACACB (0.35) ACACBACACA
SCHEMBL4759663 0.79 TTK (0.37) ACACBACACA
SCHEMBL4412678 0.79 ACACB (0.35) ACACBACACA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9540364-B2 Benzimidazole tetrahydrofuran derivatives MERCK SHARP & DOHME CORP. (US) 2017-01-10 US disclosed
US-20150218149-A1 NOVEL BENZIMIDAZOLE TETRAHYDROFURAN DERIVATIVES MERCK SHARP & DOHME LLC 2015-08-06 US disclosed
EP-2888007-A1 NOVEL BENZIMIDAZOLE TETRAHYDROFURAN DERIVATIVES Merck Sharp & Dohme Corp. (US) 2015-07-01 EP disclosed
EP-2880028-A1 ANTIDIABETIC TRICYCLIC COMPOUNDS Merck Sharp & Dohme Corp. (US) 2015-06-10 EP disclosed
US-8853212-B2 Substituted aminotetrahydrothiopyrans and derivatives thereof as dipeptidyl peptidase-IV inhibitors for the treatment of diabetes MERCK SHARP & DOHME CORP (US) 2014-10-07 US disclosed
WO-2014031441-A1 NOVEL BENZIMIDAZOLE TETRAHYDROFURAN DERIVATIVES MERCK SHARP & DOHME CORP. (US) 2014-02-27 WO disclosed
WO-2014022528-A1 ANTIDIABETIC TRICYCLIC COMPOUNDS MERCK SHARP & DOHME CORP. (US) 2014-02-06 WO disclosed
US-20120277240-A1 SUBSTITUTED AMINOTETRAHYDROTHIOPYRANS AND DERIVATIVES THEREOF AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OF DIABETES MERCK SHARP & DOHME CORP. 2012-11-01 US disclosed
EP-2010179-A4 SUBSTITUTED IMIDAZOLE 4-CARBOXAMIDES AS CHOLECYSTOKININ-1 RECEPTOR MODULATORS MERCK & CO INC (US) 2009-05-06 EP disclosed
EP-2010179-A2 SUBSTITUTED IMIDAZOLE 4-CARBOXAMIDES AS CHOLECYSTOKININ-1 RECEPTOR MODULATORS Merck & Co., Inc. (US) 2009-01-07 EP disclosed
WO-2007120718-A2 SUBSTITUTED IMIDAZOLE 4-CARBOXAMIDES AS CHOLECYSTOKININ-1 RECEPTOR MODULATORS MERCK & CO., INC. (US) 2007-10-25 WO 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-20120277240-A1 SUBSTITUTED AMINOTETRAHYDROTHIOPYRANS AND DERIVATIVES THEREOF AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OF DIABETES DPP4, DPP3, DPP7 ACACB 401/4885ACACA 514/4885KDM2B 2223/4885
US-20150218149-A1 NOVEL BENZIMIDAZOLE TETRAHYDROFURAN DERIVATIVES PRKAG2, AK2, PRKAB2 ACACB 20/4885ACACA 52/4885KDM2B 2914/4885

“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.