SCHEMBL13987038

SCHEMBL13987038

CCCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)C2

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TLR4 O00206 1/20 0.43
▸ CD14 P08571 1/20 0.43
▸ LY96 Q9Y6Y9 1/20 0.43
▸ CYP19A1 P11511 2/20 0.42
▸ MAPT P10636 5/20 0.41
▸ POLB P06746 1/20 0.40
▸ HTT P42858 1/20 0.40
▸ PTPRC P08575 4/20 0.39
▸ PTPN2 P17706 4/20 0.39
▸ PTPN1 P18031 4/20 0.39
▸ PTPRB P23467 4/20 0.39
▸ PTPN11 Q06124 4/20 0.39
▸ GSTA1 P08263 2/20 0.39
▸ GSTP1 P09211 2/20 0.39
▸ RAB9A P51151 3/20 0.37
▸ MEN1 O00255 2/20 0.37
▸ KMT2A Q03164 2/20 0.37
▸ LMNA P02545 1/20 0.37
▸ TLR9 Q9NR96 1/20 0.37
▸ TSHR P16473 1/20 0.37

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
SCHEMBL16545628 0.89 CD69 (0.51) TLR4CD14LY96CYP19A1PTPRC
SCHEMBL16545616 0.78 MAOB (0.38) TLR4CD14LY96CYP19A1MAPT
SCHEMBL16545618 0.75 CD69 (0.56) MAPTPTPN2PTPN1PTPN11RAB9A
SCHEMBL13987037 0.74 TLR4 (0.49) TLR4CD14LY96PTPRCPTPN2
SCHEMBL13987039 0.73 TLR4 (0.51) TLR4CD14LY96MAPTPOLB
SCHEMBL7933242 0.72 HTT (0.55) CYP19A1MAPTPOLBHTTRAB9A
Methyl Alcohol SCHEMBL28153624 0.72 CYP19A1 (0.50) CYP19A1MAPTPOLBHTTRAB9A
SCHEMBL14118062 0.71 CYP19A1 (0.49) CYP19A1MAPTPOLBHTTRAB9A
SCHEMBL28676524 0.71 ALDH1A1 (0.50) CYP19A1MAPTPOLBHTTRAB9A
SCHEMBL7933239 0.71 CYP19A1 (0.52) CYP19A1MAPTPOLBHTTRAB9A

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-7465820-B2 Abiotic heparin antagonists CONSIGLIO NAZIONALE DELLE RICERCHE (IT) 2008-12-16 — — US disclosed
US-20070082951-A1 Abiotic heparin antagonists CONSIGLIO NAZIONALE DELLE RICECHE (IT) 2007-04-12 — — 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-20070082951-A1 Abiotic heparin antagonists CALR, NPSR1, CANX TLR4 696/4885CD14 2607/4885LY96 2265/4885

“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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