SCHEMBL9918244

SCHEMBL9918244

CC(C)C(CCC#N)c1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 3/20 0.52
PKM P14618 1/20 0.42
TRPA1 O75762 2/20 0.41
TSHR P16473 2/20 0.39
AOC3 Q16853 1/20 0.36
RIPK1 Q13546 1/20 0.36
SLC6A2 P23975 2/20 0.36
SLC6A4 P31645 2/20 0.36
SLC6A3 Q01959 2/20 0.36
PBRM1 Q86U86 1/20 0.36
CHRM2 P08172 1/20 0.35
HTR1A P08908 1/20 0.35
ADRA2A P08913 1/20 0.35
ADORA3 P0DMS8 1/20 0.35
CHRM1 P11229 1/20 0.35
SMPD1 P17405 1/20 0.35
DRD1 P21728 1/20 0.35
TBXA2R P21731 1/20 0.35
ADRA1A P35348 1/20 0.35
OPRM1 P35372 1/20 0.35

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
SCHEMBL19762907 0.80 TAAR1 (0.55) TAAR1PKMTRPA1TSHRAOC3
SCHEMBL9921646 0.80 TAAR1 (0.54) TAAR1TRPA1TSHRAOC3RIPK1
SCHEMBL9768615 0.78 TAAR1 (0.53) TAAR1PKMAOC3RIPK1SLC6A2
SCHEMBL4755511 0.77 HRH1 (0.50) TAAR1TRPA1TSHRSLC6A2SLC6A4
SCHEMBL8471234 0.76 TRPA1 (0.48) TAAR1TRPA1TSHRPBRM1CYP1A2
SCHEMBL7511093 0.75 TAAR1 (0.59) TAAR1PKMAOC3RIPK1SLC6A2
SCHEMBL7511084 0.75 TAAR1 (0.59) TAAR1PKMAOC3RIPK1SLC6A2
SCHEMBL2161771 0.74 RIPK1 (0.50) TAAR1TRPA1AOC3RIPK1
SCHEMBL14387186 0.74 RIPK1 (0.50) TAAR1TRPA1AOC3RIPK1
SCHEMBL5661323 0.74 TAAR1 (0.57) TAAR1PKMTRPA1AOC3RIPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180002316-A1 COT MODULATORS AND METHODS OF USE THEREOF GILEAD SCIENCES, INC. 2018-01-04 US disclosed
US-20120149662-A1 Heterocyclic Compounds as Janus Kinase Inhibitors BIOCRYST PHARMACEUTICALS, INC. (US) 2012-06-14 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-20180002316-A1 COT MODULATORS AND METHODS OF USE THEREOF BRDT, THRB, HCCS TAAR1 3094/4885PKM 3467/4885TRPA1 4856/4885
US-20120149662-A1 Heterocyclic Compounds as Janus Kinase Inhibitors JAK2, JAK1, JAK3 TAAR1 3091/4885PKM 674/4885TRPA1 3399/4885

“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.