SCHEMBL10064310

SCHEMBL10064310

N=C(N)NCCOc1ccc(CNC(=O)CCSSCCC(=O)NCc2ccc(OCCNC(=N)N)c(-c3cccc(OCCNC(=N)N)c3OCCNC(=N)N)c2)cc1-c1cccc(OCCNC(=N)N)c1OCCNC(=N)N

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 5/20 0.40
▸ PLA2G1B P04054 1/20 0.36
▸ HTT P42858 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ ATG4B Q9Y4P1 1/20 0.36
▸ CNR1 P21554 1/20 0.35
▸ CNR2 P34972 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ TMPRSS6 Q8IU80 2/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ KDM4E B2RXH2 2/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ HPGD P15428 1/20 0.34
▸ EPHX2 P34913 1/20 0.34
▸ BRD4 O60885 1/20 0.34
▸ TRPV1 Q8NER1 1/20 0.33
▸ CA1 P00915 1/20 0.33
▸ CA2 P00918 1/20 0.33
▸ CA9 Q16790 1/20 0.33

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
SCHEMBL10064393 0.91 F2 (0.36) F2PLA2G1BHTTL3MBTL1ATG4B
SCHEMBL10064727 0.90 EPHX2 (0.44) F2CNR1CNR2MAPTEPHX2
SCHEMBL13191324 0.90 F2 (0.40) F2PLA2G1BHTTL3MBTL1ATG4B
SCHEMBL13904220 0.89 HPGD (0.36) F2PLA2G1BHTTL3MBTL1ATG4B
SCHEMBL10031049 0.87 LMNA (0.37) F2HTTCNR1CNR2MAPT
SCHEMBL10064384 0.85 ALDH1A1 (0.35) F2HTTKDM4EALDH1A1HPGD
SCHEMBL13191317 0.84 CNR1 (0.35) F2HTTCNR1CNR2MAPT
SCHEMBL10031065 0.84 MAPT (0.35) F2HTTCNR1CNR2MAPT
SCHEMBL13904213 0.83 HPGD (0.38) F2PLA2G1BHTTL3MBTL1ATG4B
SCHEMBL10064297 0.82 EPHX2 (0.40) F2CNR1CNR2MAPTEPHX2

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-20120077863-A1 GUANIDINO-SUBSTITUTED BI-AND POLYPHENYLS AS SMALL MOLECULE CARRIERS UCL BUSINESS PLC (GB) 2012-03-29 — — 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-20120077863-A1 GUANIDINO-SUBSTITUTED BI-AND POLYPHENYLS AS SMALL MOLECULE CARRIERS CFTR, GNB1, GMPS F2 794/4885PLA2G1B 1233/4885HTT 652/4885

“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.

Send feedback