SCHEMBL913038

SCHEMBL913038

C[S+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1

nearest known ligand 0.65

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SCD O00767 8/20 0.65
FADS1 O60427 1/20 0.65
HDAC6 Q9UBN7 1/20 0.56
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2D6 P10635 1/20 0.49
CYP2C9 P11712 1/20 0.49
CYP2C19 P33261 1/20 0.49
GUSB P08236 1/20 0.48
NPC1 O15118 1/20 0.47
ALDH1A1 P00352 1/20 0.47
PKM P14618 1/20 0.47
RAB9A P51151 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47

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
SCHEMBL914190 0.79 SCD (0.67) SCDFADS1HDAC6NPC1ALDH1A1
SCHEMBL913411 0.79 SCD (0.67) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL914427 0.79 SCD (1.00) SCDFADS1
SCHEMBL913749 0.78 SCD (0.67) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL913627 0.76 SCD (1.00) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL914248 0.76 SCD (0.78) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL8741797 0.75 NPC1 (0.71) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL12942716 0.74 SCD (0.74) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL913662 0.74 SCD (0.60) SCDFADS1HDAC6CYP1A2CYP3A4
SCHEMBL18229657 0.72 HDAC6 (1.00) SCDFADS1HDAC6

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-2279177-A1 NOVEL SUBSTITUTED HETEROAROMATIC COMPOUNDS AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE Merck Frosst Canada Ltd. (CA) 2011-02-02 EP disclosed
US-20110021532-A1 NOVEL SUBSTITUTED HETEROAROMATIC COMPOUNDS AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. 2011-01-27 US disclosed
US-20110021532-A1 NOVEL SUBSTITUTED HETEROAROMATIC COMPOUNDS AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. 2011-01-27 US disclosed
WO-2009129625-A1 NOVEL SUBSTITUTED HETEROAROMATIC COMPOUNDS AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. (CA) 2009-10-29 WO disclosed
WO-2009129625-A1 NOVEL SUBSTITUTED HETEROAROMATIC COMPOUNDS AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. (CA) 2009-10-29 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 (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-20110021532-A1 NOVEL SUBSTITUTED HETEROAROMATIC COMPOUNDS AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE SCD, SCD5, FASN SCD 1/4885FADS1 9/4885HDAC6 1565/4885

“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.