SCHEMBL954845

SCHEMBL954845

CC(C#N)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.48
CTSS P25774 1/20 0.44
CTSK P43235 1/20 0.44
CHRNB2 P17787 1/20 0.42
CHRNA4 P43681 1/20 0.42
TRPA1 O75762 1/20 0.40
TSHR P16473 1/20 0.40
CYP17A1 P05093 1/20 0.40
ACP3 P15309 1/20 0.39
ALDH1A1 P00352 1/20 0.39
DHFR P00374 1/20 0.39
CYP1A1 P04798 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP1B1 Q16678 1/20 0.39
GRIA4 P48058 1/20 0.39
FFAR1 O14842 1/20 0.39

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
SCHEMBL198507 0.86 TSHR (0.52) TRPA1TSHRALDH1A1
SCHEMBL156029 0.86 TSHR (0.52) TRPA1TSHRALDH1A1
SCHEMBL28208618 0.86 TSHR (0.52) TRPA1TSHRALDH1A1
SCHEMBL7039581 0.86 TSHR (0.52) TRPA1TSHRALDH1A1
SCHEMBL909548 0.84 TRPA1 (0.50) TRPA1TSHRALDH1A1
SCHEMBL6565095 0.83 ESR1 (0.43) TRPA1TSHRALDH1A1CYP1A2
SCHEMBL9079901 0.82 CTSK (0.48) PTGS2CTSSCTSKTRPA1TSHR
SCHEMBL4559442 0.79 PTGS2 (0.46) PTGS2CTSSCTSKCHRNB2CHRNA4
SCHEMBL11878426 0.79 PTGS2 (0.46) PTGS2CTSSCTSKCHRNB2CHRNA4
SCHEMBL11034906 0.78 PTGS2 (0.53) PTGS2CTSSCTSKCHRNB2CHRNA4

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
US-4541961-A Nitrile purification ETHYL CORPORATION (US) 1985-09-17 US claimed
CN-114981241-B Novel compounds, process for their preparation and their use 大邱庆北尖端医疗产业振兴财团 2024-11-19 CN disclosed
CN-114981241-A Novel compound, preparation method and application thereof 大邱庆北尖端医疗产业振兴财团 2022-08-30 CN disclosed
EP-3233889-B1 ANTIMICROBIAL POLYMYXINS FOR TREATMENT OF BACTERIAL INFECTIONS SHANGHAI MICURX PHARMACEUTICAL CO LTD (CN) 2022-07-06 EP disclosed
US-9771394-B2 Antimicrobial polymyxins for treatment of bacterial infections MICURX PHARMACEUTICALS, INC. (KY) 2017-09-26 US disclosed
US-20160185823-A1 ANTIMICROBIAL POLYMYXINS FOR TREATMENT OF BACTERIAL INFECTIONS MICURX PHARMACEUTICALS, INC. 2016-06-30 US disclosed
US-7875645-B2 2-(2-cyclopropyl-benzyl)-4,5-dihydro-1H-imidazole; depression, anxiety disorders, bipolar disorder, attention deficit hyperactivity disorder, stress-related disorders, psychotic disorders such as schizophrenia, neurological diseases such as Parkinson's disease, neurodegenerative disorders HOFFMAN-LA ROCHE INC. (US) 2011-01-25 US disclosed
EP-1981497-A2 USE OF SUBSTITUTED 2-IMIDAZOLE OF IMIDAZOLINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2008-10-22 EP disclosed
US-20070197621-A1 Method for the treatment of CNS disorders with substituted 2-imidazoles or imidazole derivatives F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2007-08-23 US disclosed
WO-2007085557-A2 USE OF SUBSTITUTED 2-IMIDAZOLE OF IMIDAZOLINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2007-08-02 WO disclosed
EP-1201661-A1 HETEROAROMATIC RING COMPOUNDS SUMITOMO PHARMACEUTICALS COMPANY, LIMITED (JP) 2002-05-02 EP disclosed
US-4541961-A Nitrile purification ETHYL CORPORATION (US) 1985-09-17 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-20070197621-A1 Method for the treatment of CNS disorders with substituted 2-imidazoles or imidazole derivatives GPR119, PER2, MTNR1B PTGS2 1902/4885CTSS 1164/4885CTSK 2429/4885
US-20160185823-A1 ANTIMICROBIAL POLYMYXINS FOR TREATMENT OF BACTERIAL INFECTIONS VIP, AQP1, PEF1 PTGS2 2904/4885CTSS 481/4885CTSK 468/4885

“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.