SCHEMBL14213237

SCHEMBL14213237

CCc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(Cc4cc(C(C)(C)C)cc(C)c4OCCCCN)c3OCCCCNC(=N)N)c2OCCCCNC(=N)N)c1OCCCCNC(=N)N

nearest known ligand 0.33

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 3/20 0.33
CD14 P08571 3/20 0.33
LY96 Q9Y6Y9 3/20 0.33
HTR1D P28221 1/20 0.32
HTR1B P28222 1/20 0.32
F10 P00742 1/20 0.31
PRSS1 P07477 1/20 0.31
KDM4E B2RXH2 1/20 0.31
GAA P10253 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
S1PR2 O95136 1/20 0.30
S1PR1 P21453 1/20 0.30
S1PR3 Q99500 1/20 0.30
LPAR2 Q9HBW0 1/20 0.30

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
SCHEMBL13992486 1.00 TLR4 (0.33) TLR4CD14LY96HTR1DHTR1B
SCHEMBL13992491 0.90 TLR4 (0.34) TLR4CD14LY96HTR1DHTR1B
SCHEMBL13992488 0.89 CYP1A2 (0.34) TLR4CD14LY96HTR1DHTR1B
SCHEMBL10046764 0.89 CYP1A2 (0.34) TLR4CD14LY96HTR1DHTR1B
SCHEMBL10046754 0.84 HTR1D (0.31) HTR1DHTR1B
SCHEMBL14680975 0.84 KDM4E (0.43) TLR4CD14LY96F10PRSS1
SCHEMBL10046776 0.83 HTR1D (0.33) HTR1DHTR1BF10PRSS1SMN1; SMN2
SCHEMBL10046751 0.82 HTR1D (0.34) TLR4CD14LY96HTR1DHTR1B
SCHEMBL13992485 0.82 HTR1D (0.41) TLR4CD14LY96HTR1DHTR1B
SCHEMBL13992487 0.82 CYP1A2 (0.32) HTR1DHTR1B

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-20120309801-A1 CALIXARENE-BASED PEPTIDE CONFORMATION MIMETICS, METHODS OF USE, AND METHODS OF MAKING REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2012-12-06 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-20120309801-A1 CALIXARENE-BASED PEPTIDE CONFORMATION MIMETICS, METHODS OF USE, AND METHODS OF MAKING CLSPN, BID, CALU TLR4 3671/4885CD14 2702/4885LY96 1170/4885

“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.