SCHEMBL16419764

SCHEMBL16419764

N=C(N)NCCCOc1cc(-c2cn(-c3cc(OCCCNC(=N)N)cc(OCCCNC(=N)N)c3)nn2)cc(-c2cn(-c3cc(OCCCNC(=N)N)cc(OCCCNC(=N)N)c3)nn2)c1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CYP1B1 Q16678 1/20 0.49
▸ P2RY14 Q15391 7/20 0.38
▸ OPRD1 P41143 2/20 0.38
▸ SIGMAR1 Q99720 1/20 0.38
▸ EGLN1 Q9GZT9 4/20 0.37
▸ MIF P14174 3/20 0.36
▸ STS P08842 2/20 0.36
▸ HTR1D P28221 1/20 0.35
▸ STIM1 Q13586 1/20 0.35
▸ ORAI1 Q96D31 1/20 0.35
▸ MAPT P10636 1/20 0.34
▸ SNCA P37840 1/20 0.34
▸ OGT O15294 1/20 0.34

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
SCHEMBL16419734 0.95 CYP1B1 (0.47) CYP1B1P2RY14OPRD1SIGMAR1EGLN1
SCHEMBL15036884 0.91 KEAP1 (0.42) CYP1B1P2RY14OPRD1SIGMAR1EGLN1
SCHEMBL16419738 0.87 KEAP1 (0.41) CYP1B1P2RY14OPRD1SIGMAR1EGLN1
SCHEMBL15036894 0.80 CYP1B1 (0.58) CYP1B1P2RY14OPRD1SIGMAR1MIF
SCHEMBL15036871 0.76 OGT (0.43) P2RY14OPRD1SIGMAR1EGLN1MIF
SCHEMBL15274989 0.75 CYP1B1 (0.56) CYP1B1P2RY14MIFSTSSTIM1
SCHEMBL15274988 0.75 CYP1B1 (0.56) CYP1B1P2RY14MIFSTSSTIM1
SCHEMBL15037015 0.75 PRSS1 (0.42) CYP1B1
SCHEMBL16419773 0.74 L3MBTL1 (0.43) —
SCHEMBL15277742 0.72 CYP1B1 (0.48) CYP1B1P2RY14OPRD1SIGMAR1MIF

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 4 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-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
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 4315/4885P2RY14 3443/4885OPRD1 2100/4885

“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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