SCHEMBL21936157

SCHEMBL21936157

CCCC(C)c1ccc(C)c(C)n1

nearest known ligand 0.38

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ NOS3 P29474 1/20 0.38
▸ NOS1 P29475 1/20 0.38
▸ NOS2 P35228 1/20 0.38
▸ TSHR P16473 1/20 0.32
▸ CA12 O43570 1/20 0.31
▸ CA2 P00918 1/20 0.31
▸ CA9 Q16790 1/20 0.31

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
SCHEMBL13810442 0.84 NOS3 (0.40) NOS3NOS1NOS2TSHR
SCHEMBL18948528 0.81 — —
SCHEMBL20260142 0.79 NOS3 (0.36) NOS3NOS1NOS2TSHR
SCHEMBL22363337 0.78 KCNJ1 (0.35) NOS2TSHR
SCHEMBL10391846 0.74 NOS3 (0.46) NOS3NOS1NOS2
SCHEMBL18707729 0.74 NOS3 (0.41) NOS3NOS1NOS2
SCHEMBL21711086 0.73 MAPT (0.33) TSHR
SCHEMBL18672330 0.73 HTT (0.41) NOS3NOS2
SCHEMBL16414534 0.71 NOS3 (0.48) NOS3NOS1NOS2
SCHEMBL31003115 0.71 NOS3 (0.43) NOS3NOS1NOS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10961198-B2 Farnesoid X receptor agonists and uses thereof METACRINE, INC. (US) 2021-03-30 — — US disclosed
US-20200131134-A1 FARNESOID X RECEPTOR AGONISTS AND USES THEREOF ELI LILLY AND COMPANY 2020-04-30 — — 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-20200131134-A1 FARNESOID X RECEPTOR AGONISTS AND USES THEREOF NR1H4, NR1H2, NR1H3 NOS3 4473/4885NOS1 4683/4885NOS2 4716/4885
US-10961198-B2 Farnesoid X receptor agonists and uses thereof NR1H4, NR1H2, NR1H3 NOS3 4473/4885NOS1 4683/4885NOS2 4716/4885

“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.

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