SCHEMBL9924102

SCHEMBL9924102

CC(C)(C)C(c1ccc(C#N)cc1)c1ccc(OCc2nccs2)cn1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.40
CYP19A1 P11511 9/20 0.37
DGKZ Q13574 1/20 0.36
CYP4F2 P78329 1/20 0.35
CYP4A11 Q02928 1/20 0.35
FFAR1 O14842 1/20 0.34
NR3C1 P04150 3/20 0.34
KCNA5 P22460 1/20 0.33
MAOB P27338 1/20 0.33
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
PGR P06401 1/20 0.32
GPR88 Q9GZN0 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
SCHEMBL14396915 0.87 SLC6A3 (0.42) ACACBNR3C1MEN1KMT2APGR
SCHEMBL9924096 0.86 ACACB (0.35) ACACBNR3C1PGR
SCHEMBL9924103 0.83 CYP19A1 (0.40) CYP19A1CYP4F2CYP4A11FFAR1MAOB
SCHEMBL9924105 0.80 FFAR1 (0.46) CYP19A1CYP4F2CYP4A11FFAR1MAOB
SCHEMBL9924099 0.76 ACACB (0.41) ACACBDGKZCYP4F2CYP4A11FFAR1
SCHEMBL3000188 0.76 ACACB (0.46) ACACBCYP19A1DGKZFFAR1KCNA5
SCHEMBL2795215 0.74 CYP11B1 (0.43) ACACBCYP19A1FFAR1MAOB
SCHEMBL14923018 0.74 CYP19A1 (0.35) CYP19A1CYP4F2CYP4A11MAOB
SCHEMBL2995380 0.71 CYP19A1 (0.45) CYP19A1FFAR1MAOB
SCHEMBL2798446 0.71 ACACB (0.42) ACACBDGKZFFAR1MAOBMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2013174-B1 DIARYL SUBSTITUTED ALKANES MERCK SHARP & DOHME (US) 2013-05-08 EP disclosed
US-8426413-B2 Diaryl substituted alkanes MERCK SHARP & DOHME CORP. (US) 2013-04-23 US disclosed
US-8426413-B2 Diaryl substituted alkanes MERCK SHARP & DOHME CORP. (US) 2013-04-23 US disclosed
US-20120149674-A1 Diaryl Substituted Alkanes MERCK SHARPE & DOHME CORP. (US) 2012-06-14 US disclosed
US-20120149674-A1 Diaryl Substituted Alkanes MERCK SHARPE & DOHME CORP. (US) 2012-06-14 US disclosed
US-8124628-B2 Diaryl substituted alkanes MERCK SHARP & DOHME CORP. (US) 2012-02-28 US disclosed
US-8124628-B2 Diaryl substituted alkanes MERCK SHARP & DOHME CORP. (US) 2012-02-28 US disclosed
US-20090258851-A1 DIARYL SUBSTITUTED ALKANES MERCK SHARP & DOHME CORP. 2009-10-15 US disclosed
US-20090258851-A1 DIARYL SUBSTITUTED ALKANES MERCK SHARP & DOHME CORP. 2009-10-15 US disclosed
WO-2007120574-A2 DIARYL SUBSTITUTED ALKANES 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-20120149674-A1 Diaryl Substituted Alkanes ALOX5, ALOX15, LTB4R2 ACACB 578/4885CYP19A1 792/4885DGKZ 1388/4885
US-20090258851-A1 DIARYL SUBSTITUTED ALKANES ALOX5, ALOX15, LTB4R2 ACACB 578/4885CYP19A1 792/4885DGKZ 1388/4885

“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.