SCHEMBL16419734

SCHEMBL16419734

CC(=N)NCCCOc1cc(OCCCNC(=N)N)cc(-n2cc(-c3cc(OCCCNC(=N)N)cc(-c4cn(-c5cc(OCCCNC(=N)N)cc(OCCCNC(=N)N)c5)nn4)c3)nn2)c1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CYP1B1 Q16678 1/20 0.47
▸ EGLN1 Q9GZT9 3/20 0.36
▸ P2RY14 Q15391 6/20 0.36
▸ OPRD1 P41143 2/20 0.36
▸ SIGMAR1 Q99720 1/20 0.36
▸ STIM1 Q13586 1/20 0.34
▸ ORAI1 Q96D31 1/20 0.34
▸ MIF P14174 2/20 0.34
▸ STS P08842 2/20 0.33
▸ OGT O15294 1/20 0.33
▸ AURKA O14965 2/20 0.33
▸ AURKB Q96GD4 2/20 0.33
▸ HTR1D P28221 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
SCHEMBL16419764 0.95 CYP1B1 (0.49) CYP1B1EGLN1P2RY14OPRD1SIGMAR1
SCHEMBL16419738 0.92 KEAP1 (0.41) CYP1B1EGLN1P2RY14OPRD1SIGMAR1
SCHEMBL15036884 0.87 KEAP1 (0.42) CYP1B1EGLN1P2RY14OPRD1SIGMAR1
SCHEMBL16419736 0.78 L3MBTL1 (0.40) CYP1B1
SCHEMBL16419740 0.77 L3MBTL1 (0.45) —
SCHEMBL15036894 0.76 CYP1B1 (0.58) CYP1B1P2RY14OPRD1SIGMAR1STIM1
SCHEMBL15274989 0.74 CYP1B1 (0.56) CYP1B1P2RY14STIM1ORAI1MIF
SCHEMBL15274988 0.74 CYP1B1 (0.56) CYP1B1P2RY14STIM1ORAI1MIF
SCHEMBL15036871 0.72 OGT (0.43) EGLN1P2RY14OPRD1SIGMAR1MIF
SCHEMBL15037015 0.71 PRSS1 (0.42) CYP1B1

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-9469616-B2 Cyclic compounds and methods of making and using the same CELLCEUTIX CORPORATION (US) 2016-10-18 — — US disclosed
US-20150031738-A1 CYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME UNIVERSITY OF MASSACHUSETTS (US) 2015-01-29 — — 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-20150031738-A1 CYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MUC1, TLR3, ALG1 CYP1B1 4315/4885EGLN1 1629/4885P2RY14 3443/4885

“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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