SCHEMBL4335712

SCHEMBL4335712

CCOC(=O)CCCCCn1ccc2cc(C#N)ccc21

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TNF P01375 8/20 0.51
P2RX7 Q99572 1/20 0.46
EP300 Q09472 4/20 0.43
CNR1 P21554 1/20 0.41
FFAR4 Q5NUL3 1/20 0.41
RORC P51449 1/20 0.40
MCL1 Q07820 1/20 0.40
HDAC3 O15379 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
NCOR2 Q9Y618 1/20 0.39

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
SCHEMBL403709 0.91 TNF (0.49) TNFP2RX7FFAR4RORC
SCHEMBL2470686 0.83 MAPT (0.48) FFAR4RORC
SCHEMBL5487411 0.83 P2RX7 (0.54) P2RX7FFAR4
SCHEMBL4459699 0.82 TNF (0.56) TNFEP300CNR1MCL1
SCHEMBL4327022 0.81 HDAC1 (0.53) P2RX7RORCHDAC3HDAC1HDAC2
SCHEMBL29167257 0.80 TNF (0.51) TNFCNR1
SCHEMBL4466329 0.79 TNF (0.60) TNFCNR1MCL1
SCHEMBL413159 0.78 FFAR4 (0.55) P2RX7FFAR4RORCMCL1
SCHEMBL1664268 0.78 TNF (0.56) TNFEP300CNR1MCL1
SCHEMBL17242289 0.77 P2RX7 (0.56) P2RX7FFAR4RORC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090264384-A1 INDOLE, BENZIMIDAZOLE, AND BENZOLACTAM BORONIC ACID COMPOUNDS, ANALOGS THEREOF AND METHODS OF USE THEREOF NUADA, INC. (US) 2009-10-22 US disclosed
US-20090264384-A1 INDOLE, BENZIMIDAZOLE, AND BENZOLACTAM BORONIC ACID COMPOUNDS, ANALOGS THEREOF AND METHODS OF USE THEREOF NUADA, INC. (US) 2009-10-22 US disclosed
US-20080319044-A1 Compounds and Methods of Use Thereof NUADA, LLC (US) 2008-12-25 US disclosed
WO-2007134169-A9 INDOLE, BENZIMIDAZOLE, AND BENZOLACTAM BORONIC ACID COMPOUNDS, ANALOGS THEREOF AND METHODS OF USE THEREOF NUADA LLC (US) 2008-07-24 WO disclosed
WO-2006050236-A2 COMPOUNDS AND METHODS OF USE THEREOF NUADA, LLC (US) 2006-05-11 WO disclosed
WO-2006050236-A2 COMPOUNDS AND METHODS OF USE THEREOF NUADA, LLC (US) 2006-05-11 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 (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-20090264384-A1 INDOLE, BENZIMIDAZOLE, AND BENZOLACTAM BORONIC ACID COMPOUNDS, ANALOGS THEREOF AND METHODS OF USE THEREOF TNF, NFKBIA, IL6 TNF 1/4885P2RX7 1824/4885EP300 3970/4885
US-20080319044-A1 Compounds and Methods of Use Thereof TNF, LITAF, LTA TNF 1/4885P2RX7 1268/4885EP300 4655/4885

“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.