SCHEMBL16545616

SCHEMBL16545616

O=[N+]([O-])c1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)Cc1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)Cc1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C2

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAOB P27338 2/20 0.38
▸ LMNA P02545 2/20 0.34
▸ MAPT P10636 2/20 0.34
▸ TLR9 Q9NR96 2/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ PNMT P11086 4/20 0.33
▸ ADRA2A P08913 2/20 0.33
▸ MGAT2 Q10469 1/20 0.32
▸ TLR4 O00206 3/20 0.32
▸ CD14 P08571 3/20 0.32
▸ LY96 Q9Y6Y9 3/20 0.32
▸ HPGD P15428 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ CRHBP P24387 1/20 0.32
▸ CRHR2 Q13324 1/20 0.32
▸ CYP19A1 P11511 1/20 0.32
▸ ELANE P08246 1/20 0.31
▸ CD69 Q07108 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
SCHEMBL16545621 0.90 CD69 (0.47) MAOBLMNAMAPTMEN1KMT2A
SCHEMBL13987038 0.78 TLR4 (0.43) LMNAMAPTTLR9MEN1RAB9A
SCHEMBL16545610 0.76 MAOB (0.39) MAOBMAPTMEN1KMT2ATLR4
SCHEMBL16545619 0.74 TLR4 (0.56) MAOBTLR4CD14LY96ELANE
SCHEMBL2567883 0.72 DRD2 (0.54) MAOBMAPTCRHBPCRHR2
SCHEMBL16545618 0.71 CD69 (0.56) LMNAMAPTTLR9MEN1RAB9A
SCHEMBL16545628 0.70 CD69 (0.51) TLR4CD14LY96CYP19A1ELANE
SCHEMBL16545609 0.69 TLR4 (0.53) MAOBTLR4CD14LY96CYP19A1
SCHEMBL16545620 0.68 CD69 (0.59) MAOBTLR4CD14LY96ELANE
SCHEMBL16545624 0.68 CD69 (0.75) MAOBTLR4CD14LY96SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150064455-A1 MATERIALS COATED WITH CALIXARENES UNIVERSITÉ PARIS CITÉ (FR) 2015-03-05 — — 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 (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-20150064455-A1 MATERIALS COATED WITH CALIXARENES CALD1, CALU, CALR MAOB 1971/4885LMNA 2985/4885MAPT 3117/4885

“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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