SCHEMBL2163468

SCHEMBL2163468

N#CC(OBr)c1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.52
TSHR P16473 3/20 0.46
NAAA Q02083 1/20 0.36
DPP4 P27487 2/20 0.33
HTR2A P28223 1/20 0.33
F2 P00734 1/20 0.33
IDO1 P14902 1/20 0.33
TDO2 P48775 1/20 0.33
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 3/20 0.33
HTT P42858 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
USP2 O75604 1/20 0.33
LMNA P02545 1/20 0.33
HPGD P15428 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
AKR1C3 P42330 1/20 0.33
AKR1C1 Q04828 1/20 0.33
PBRM1 Q86U86 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
SCHEMBL27646183 1.00 TRPA1 (0.52) TRPA1TSHRNAAADPP4HTR2A
SCHEMBL6687098 1.00 TRPA1 (0.52) TRPA1TSHRNAAADPP4HTR2A
SCHEMBL21114422 0.81 TSHR (0.50) TRPA1TSHRDPP4F2ALDH1A1
SCHEMBL3968014 0.81 TSHR (0.50) TRPA1TSHRDPP4F2ALDH1A1
SCHEMBL27539710 0.79 TSHR (0.48) TRPA1TSHRDPP4F2IDO1
SCHEMBL2162532 0.79 TSHR (0.48) TRPA1TSHRDPP4F2IDO1
SCHEMBL27625768 0.77 TSHR (0.46) TRPA1TSHRALDH1A1SMN1; SMN2AKR1C3
SCHEMBL198464 0.77 TSHR (0.46) TRPA1TSHRALDH1A1SMN1; SMN2AKR1C3
SCHEMBL198465 0.77 TSHR (0.46) TRPA1TSHRALDH1A1SMN1; SMN2AKR1C3
SCHEMBL2163397 0.77 TSHR (0.46) TRPA1TSHRDPP4F2ALDH1A1

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-7985572-B2 Modified nitrilases and their use in methods for the production of carboxylic acids BASF SE (DE) 2011-07-26 US claimed
EP-1599584-B1 MODIFIED NITRILASES AND THEIR USE IN METHODS FOR THE PRODUCTION OF CARBOXYLIC ACIDS BASF SE (DE) 2009-07-01 EP claimed
US-20060259999-A1 Modified nitrilases and their use in methods for the production of carboxylic acids BASF AKTIENGESELLSCHAFT (DE) 2006-11-16 US claimed
EP-1599584-A1 MODIFIED NITRILASES AND THEIR USE IN METHODS FOR THE PRODUCTION OF CARBOXYLIC ACIDS BASF AKTIENGESELLSCHAFT (DE) 2005-11-30 EP claimed
WO-2004076655-A1 MODIFIED NITRILASES AND THEIR USE IN METHODS FOR THE PRODUCTION OF CARBOXYLIC ACIDS BASF AKTIENGESELLSCHAFT (DE) 2004-09-10 WO claimed
US-8815569-B2 Methods for preserving and/or storing cells having a nitrilase or nitrile hydratase activity BASF SE (DE) 2014-08-26 US disclosed
US-7985572-B2 Modified nitrilases and their use in methods for the production of carboxylic acids BASF SE (DE) 2011-07-26 US disclosed
EP-1599584-B1 MODIFIED NITRILASES AND THEIR USE IN METHODS FOR THE PRODUCTION OF CARBOXYLIC ACIDS BASF SE (DE) 2009-07-01 EP disclosed
US-20060259999-A1 Modified nitrilases and their use in methods for the production of carboxylic acids BASF AKTIENGESELLSCHAFT (DE) 2006-11-16 US disclosed
US-20060110808-A1 Methods for preserving and/or storing cellshaving a nitrilase or nitrile hydratase avtivity BASF AKTIENGESELLSCHAFT 2006-05-25 US disclosed
WO-2004090124-A2 SEQUENCES ENCODING S-HYDROXYNITRIL LYASES AND THEIR USE IN METHODS FOR THE PRODUCTION OF CYANOHYDRINS BASF AKTIENGESELLSCHAFT (DE) 2004-10-21 WO disclosed