SCHEMBL198464

SCHEMBL198464

CO[C@H](C#N)c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.46
TRPA1 O75762 1/20 0.46
THRB P10828 1/20 0.40
ALDH1A1 P00352 4/20 0.40
PBRM1 Q86U86 1/20 0.40
KMT2A Q03164 2/20 0.38
EPHX1 P07099 1/20 0.36
AKR1C3 P42330 1/20 0.36
AKR1C1 Q04828 1/20 0.36
NPC1 O15118 1/20 0.35
POLB P06746 1/20 0.35
GAA P10253 1/20 0.35
RAB9A P51151 1/20 0.35
MEN1 O00255 1/20 0.35
CYP3A4 P08684 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL27625768 1.00 TSHR (0.46) TSHRTRPA1THRBALDH1A1PBRM1
SCHEMBL198465 1.00 TSHR (0.46) TSHRTRPA1THRBALDH1A1PBRM1
Pentane SCHEMBL28983044 0.89 TRPA1 (0.38) TSHRTRPA1THRBALDH1A1PBRM1
SCHEMBL28141083 0.86 TRPA1 (0.36) TSHRTRPA1ALDH1A1PBRM1KMT2A
SCHEMBL1199568 0.83 TRPA1 (0.43) TSHRTRPA1THRBALDH1A1PBRM1
SCHEMBL21114422 0.81 TSHR (0.50) TSHRTRPA1ALDH1A1PBRM1AKR1C3
SCHEMBL3968014 0.81 TSHR (0.50) TSHRTRPA1ALDH1A1PBRM1AKR1C3
SCHEMBL5684868 0.80 ALDH1A1 (0.31) ALDH1A1GAA
SCHEMBL2162532 0.79 TSHR (0.48) TSHRTRPA1ALDH1A1PBRM1AKR1C3
SCHEMBL27539710 0.79 TSHR (0.48) TSHRTRPA1ALDH1A1PBRM1AKR1C3

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 60 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2327766-B1 Nitrilases BASF ENZYMES LLC (US) 2015-12-02 EP claimed
EP-2319919-B1 Nitrilases BASF ENZYMES LLC (US) 2015-08-12 EP claimed
EP-2327767-B1 Nitrilases BASF ENZYMES LLC (US) 2015-04-29 EP claimed
EP-2327765-B1 Nitrilases BASF ENZYMES LLC (US) 2015-04-01 EP claimed
US-20130177949-A1 NITRILASES VERENIUM CORPORATION (US) 2013-07-11 US claimed
EP-2327767-A1 Nitrilases Verenium Corporation (US) 2011-06-01 EP claimed
EP-2327766-A1 Nitrilases Verenium Corporation (US) 2011-06-01 EP claimed
EP-2327765-A1 Nitrilases Verenium Corporation (US) 2011-06-01 EP claimed
EP-2319919-A1 Nitrilases Verenium Corporation (US) 2011-05-11 EP claimed
EP-2039762-A2 Nitralases Verenium Corporation (US) 2009-03-25 EP claimed
EP-1578910-A4 NITRILASES VERENIUM CORP (US) 2008-06-04 EP claimed
EP-1578910-A2 NITRILASES DIVERSA CORPORATION (US) 2005-09-28 EP claimed
US-20030124698-A1 Which stereoselectively hydrolyze nitrites or cyanohydrins into acids and ammonia DIVERSA CORPORATION 2003-07-03 US claimed
WO-2003000840-A2 NITRILASES DIVERSA CORPORATION (US) 2003-01-03 WO claimed
US-9828594-B2 Nitrilases, nucleic acids encoding them and methods for making and using them BASF ENZYMES LLC (US) 2017-11-28 US disclosed
US-20160355801-A1 NITRILASES, NUCLEIC ACIDS ENCODING THEM AND METHODS FOR MAKING AND USING THEM VERENIUM CORPORATION 2016-12-08 US disclosed
US-9315792-B2 Nitrilases, nucleic acids encoding them and methods for making and using them BASF ENZYMES LLC (US) 2016-04-19 US disclosed
US-20040014195-A1 Nitrilases, nucleic acids encoding them and methods for making and using them DIVERSA CORPORATION (US) 2004-01-22 US disclosed
US-20040002147-A1 Nitrilases DIVERSA CORPORATION 2004-01-01 US disclosed
US-20030124698-A1 Which stereoselectively hydrolyze nitrites or cyanohydrins into acids and ammonia DIVERSA CORPORATION 2003-07-03 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 (3 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-20040014195-A1 Nitrilases, nucleic acids encoding them and methods for making and using them RNGTT, NSUN2, NSUN3 TSHR 4156/4885TRPA1 3109/4885THRB 3864/4885
US-20040002147-A1 Nitrilases RNGTT, DNTT, NOP2 TSHR 4001/4885TRPA1 2778/4885THRB 3724/4885
US-20030124698-A1 Which stereoselectively hydrolyze nitrites or cyanohydrins into acids and ammonia NIT2, DNPH1, ASNS TSHR 4562/4885TRPA1 2608/4885THRB 3402/4885

“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.