SCHEMBL3325624

SCHEMBL3325624

CC(C)(C)OCc1ccccc1.OBO

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.44
ALDH1A1 P00352 3/20 0.44
IDO1 P14902 1/20 0.41
AGXT P21549 1/20 0.40
SLC6A2 P23975 3/20 0.39
SLC6A3 Q01959 2/20 0.39
LMNA P02545 1/20 0.39
CYP1A2 P05177 1/20 0.39
PTGS1 P23219 1/20 0.39
CYP2C19 P33261 1/20 0.39
PTGS2 P35354 1/20 0.39
HIF1A Q16665 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
LIPE Q05469 1/20 0.39
KDM4E B2RXH2 1/20 0.39
POLB P06746 1/20 0.39
TAAR1 Q96RJ0 1/20 0.39
TDP1 Q9NUW8 3/20 0.38
MAPK1 P28482 2/20 0.38
L3MBTL1 Q9Y468 2/20 0.38

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
SCHEMBL5016440 0.91 TSHR (0.52) TSHRALDH1A1IDO1AGXTSLC6A2
SCHEMBL726130 0.91 TSHR (0.52) TSHRALDH1A1IDO1AGXTSLC6A2
Ammonia Solution, Strong SCHEMBL27418090 0.89 TSHR (0.50) TSHRALDH1A1IDO1AGXTSLC6A2
Ammonia Solution, Strong SCHEMBL27480113 0.87 TSHR (0.48) TSHRALDH1A1IDO1AGXTSLC6A2
SCHEMBL3855220 0.85 TSHR (0.46) TSHRALDH1A1IDO1AGXTSLC6A2
SCHEMBL4421702 0.85 TSHR (0.46) TSHRALDH1A1IDO1AGXTSLC6A2
SCHEMBL648537 0.79 AGXT (0.39) TSHRIDO1AGXT
SCHEMBL10819593 0.79 IDO1 (0.55) IDO1AGXTTAAR1
SCHEMBL1356758 0.78 TSHR (0.48) TSHRALDH1A1IDO1AGXTSLC6A2
SCHEMBL10940340 0.78 TSHR (0.52) TSHRALDH1A1IDO1AGXTSLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2155717-B1 2-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-3-PHENYL PYRAZINES AND PYRIDINES AND 3-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-2-PHENYL PYRIDINES AS 5-HT7 RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2012-10-24 EP disclosed
US-8202873-B2 2-[4-(pyrazol-4-ylalkyl)piperazin-1-yl]-3-phenyl pyrazines as 5-HT7 receptor antagonists ELI LILLY AND COMPANY (US) 2012-06-19 US disclosed
US-20100120785-A1 2-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-3-PHENYL PYRAZINES AND PYRIDINES AND 3-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-2-PHENYL PYRIDINES AS 5-HT7 RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2010-05-13 US disclosed
EP-2155717-A1 2-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-3-PHENYL PYRAZINES AND PYRIDINES AND 3-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-2-PHENYL PYRIDINES AS 5-HT7 RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2010-02-24 EP disclosed
WO-2008141020-A1 2-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-3-PHENYL PYRAZINES AND PYRIDINES AND 3-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-2-PHENYL PYRIDINES AS 5-HT7 RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2008-11-20 WO 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-20100120785-A1 2-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-3-PHENYL PYRAZINES AND PYRIDINES AND 3-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-2-PHENYL PYRIDINES AS 5-HT7 RECEPTOR ANTAGONISTS HTR7, HTR2C, HTR4 TSHR 411/4885ALDH1A1 1205/4885IDO1 469/4885

“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.