SCHEMBL4101476

SCHEMBL4101476

C#Cc1ccccc1C(C)C

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 3/20 0.44
GABRB2 P47870 2/20 0.44
GABRG2 P18507 2/20 0.41
GABRB3 P28472 2/20 0.41
FAAH O00519 2/20 0.41
CYP3A4 P08684 2/20 0.41
LMNA P02545 2/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CYP1A2 P05177 1/20 0.41
HPGD P15428 1/20 0.41
TSHR P16473 1/20 0.41
GABRB1 P18505 1/20 0.41
PTGS1 P23219 1/20 0.41
SLC6A2 P23975 1/20 0.41
HTR2C P28335 1/20 0.41
GABRA5 P31644 1/20 0.41
GABRA3 P34903 1/20 0.41
HTR2B P41595 1/20 0.41
GABRA2 P47869 1/20 0.41

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
SCHEMBL23252274 0.82 GABRA1 (0.32) GABRA1GABRB2MAOB
SCHEMBL12696836 0.82 CYP2D6 (0.45) GABRA1GABRB2CYP3A4LMNACYP1A2
SCHEMBL1626174 0.79 ALDH1A1 (0.36) GABRA1GABRB2TSHRL3MBTL1ALDH1A1
SCHEMBL15247577 0.79 HTT (0.33) GABRA1GABRB2CYP3A4CYP1A2TSHR
SCHEMBL26025303 0.79 CYP2D6 (0.38) GABRA1GABRB2CYP3A4LMNACYP1A2
SCHEMBL2588899 0.78 GABRA1 (0.48) GABRA1GABRB2GABRG2GABRB3FAAH
SCHEMBL254017 0.76 TSHR (0.50) GABRA1GABRB2GABRG2GABRB3FAAH
SCHEMBL9445277 0.76 GABRA1 (0.44) GABRA1GABRB2GABRG2GABRB3FAAH
SCHEMBL8728155 0.76
SCHEMBL29835035 0.76 TSHR (0.50) GABRA1GABRB2GABRG2GABRB3FAAH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116396313-A Alkenyl borate, and preparation method and application thereof 中山大学 2023-07-07 CN claimed
CN-113248455-A 3, 5-disubstituted isoxazole derivatives and synthesis method thereof 湖北科技学院 2021-08-13 CN claimed
CN-116396313-A Alkenyl borate, and preparation method and application thereof 中山大学 2023-07-07 CN disclosed
US-11376241-B2 Aryl hydrocarbon receptor (AhR) modulator compounds PHENEX PHARMACEUTICALS AG (DE) 2022-07-05 US disclosed
CN-113248455-A 3, 5-disubstituted isoxazole derivatives and synthesis method thereof 湖北科技学院 2021-08-13 CN disclosed
EP-3577115-B1 ARYL HYDROCARBON RECEPTOR (AHR) MODULATOR COMPOUNDS PHENEX PHARMACEUTICALS AG (DE) 2020-12-02 EP disclosed
WO-2018141855-A1 ARYL HYDROCARBON RECEPTOR (AHR) MODULATOR COMPOUNDS PHENEX PHARMACEUTICALS AG (DE) 2018-08-09 WO disclosed
WO-2009055674-A1 PYRROLOPYRIMIDINE ALKYNYL COMPOUNDS AND METHODS OF MAKING AND USING SAME TARGEGEN INC. (US) 2009-04-30 WO disclosed
US-6001909-A RING OPENING METATHESIS POLYMERIZATION WITH COORDINATION CATALYSTS FOR CYCLOOLEFINS CIBA SPECIALTY CHEMICALS CORP. (US) 1999-12-14 US disclosed
EP-0540673-A4 1994-04-27 EP disclosed
EP-0540673-A1 ACETYLENE DERIVATIVES HAVING LIPOXYGENASE INHIBITORY ACTIVITY. ABBOTT LAB (US) 1993-05-12 EP disclosed
WO-1992001682-A1 ACETYLENE DERIVATIVES HAVING LIPOXYGENASE INHIBITORY ACTIVITY ABBOTT LABORATORIES (US) 1992-02-06 WO disclosed
CN-87103400-A The ethynyl thiophne pesticides that 2-replaces 1988-04-06 CN 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 (1 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-11376241-B2 Aryl hydrocarbon receptor (AhR) modulator compounds AHR, ARNT, NR1H2 GABRA1 783/4885GABRB2 751/4885GABRG2 1107/4885

“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.