SCHEMBL27792575

SCHEMBL27792575

CC(C)(C)c1ccc(C(C#N)C(=O)O)cc1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 2/20 0.44
FFAR1 O14842 1/20 0.43
AKR1C3 P42330 1/20 0.42
AKR1C2 P52895 1/20 0.42
RARB P10826 1/20 0.42
RARG P13631 1/20 0.42
SRD5A2 P31213 1/20 0.42
KIF11 P52732 2/20 0.39
HDAC1 Q13547 1/20 0.39
ALDH1A1 P00352 1/20 0.39
TSHR P16473 1/20 0.39
HSD17B10 Q99714 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
RAPGEF3 O95398 4/20 0.38
RAPGEF4 Q8WZA2 4/20 0.38
LMNA P02545 1/20 0.38
TYR P14679 1/20 0.38
GRIA4 P48058 1/20 0.37
SLC1A2 P43004 1/20 0.37

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
SCHEMBL5199966 0.81 MAPT (0.41) NR1H4FFAR1HDAC1ALDH1A1TSHR
SCHEMBL6289187 0.79 ALDH1A1 (0.46) FFAR1AKR1C3SRD5A2ALDH1A1SMN1; SMN2
SCHEMBL29595371 0.79 SMN1; SMN2 (0.49) NR1H4FFAR1SMN1; SMN2LMNAGRIA4
SCHEMBL3591632 0.79 NR1H4 (0.50) NR1H4FFAR1AKR1C3AKR1C2RARB
Iodide SCHEMBL31045512 0.77 NR1H4 (0.53) NR1H4FFAR1AKR1C3AKR1C2RARB
SCHEMBL12532009 0.77 ESR1 (0.54) ALDH1A1SMN1; SMN2TYR
SCHEMBL6545507 0.77 HSD17B10 (0.50) NR1H4KIF11ALDH1A1TSHRHSD17B10
SCHEMBL1019171 0.77 TSHR (0.52) AKR1C3HDAC1ALDH1A1TSHRSMN1; SMN2
SCHEMBL28906691 0.76 MAPT (0.43) NR1H4FFAR1HDAC1ALDH1A1TSHR
SCHEMBL10978426 0.76 LMNA (0.53) FFAR1HDAC1ALDH1A1SMN1; SMN2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-115819280-B T.bufalin Process for the preparation of esters 天津均凯农业科技有限公司 2025-02-18 CN claimed
CN-115819280-A Preparation method of cyflumetofen 天津均凯农业科技有限公司 2023-03-21 CN claimed
CN-102140071-A Method for synthesizing 2-(4-tert-butyl-phenyl) malonic mononitrile (2-methoxyl) ethyl ester TIANJIN SHIPULE PESTICIDE TECHNICAL DEP CO LTD 2011-08-03 CN claimed
CN-115819280-A Preparation method of cyflumetofen 天津均凯农业科技有限公司 2023-03-21 CN disclosed
CN-115819280-A Preparation method of cyflumetofen 天津均凯农业科技有限公司 2023-03-21 CN disclosed
CN-111763231-B Synthesis method and application of triphenyl phosphonium cation-containing bactericidal and acaricidal compound 中国农业大学 2021-11-02 CN disclosed
CN-111763231-A Synthesis method and application of triphenyl phosphonium cation-containing bactericidal and acaricidal compound 中国农业大学 2020-10-13 CN disclosed
CN-105777580-B Acyl acetonitrile class compound and preparation method and application 湖南化工研究院有限公司 2018-05-18 CN disclosed
CN-105777580-A Acyl acetonitrile compound and preparation method and application thereof 湖南化工研究院有限公司 2016-07-20 CN disclosed
CN-101628881-B Substituted cyanoacetate compound and application thereof SINOCHEM CORP 2012-11-14 CN disclosed
CN-102140071-A Method for synthesizing 2-(4-tert-butyl-phenyl) malonic mononitrile (2-methoxyl) ethyl ester TIANJIN SHIPULE PESTICIDE TECHNICAL DEP CO LTD 2011-08-03 CN disclosed
CN-101628881-A Substituted cyanoacetate compound and application thereof SINOCHEM CORP 2010-01-20 CN disclosed