SCHEMBL16776331

SCHEMBL16776331

O=C(NCCCn1ccnc1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 2/20 0.43
▸ CYP3A4 P08684 2/20 0.43
▸ CYP2D6 P10635 2/20 0.43
▸ CYP2C9 P11712 2/20 0.43
▸ CYP2C19 P33261 2/20 0.43
▸ MAPK1 P28482 1/20 0.43
▸ GSK3A P49840 1/20 0.42
▸ GSK3B P49841 1/20 0.42
▸ KDM4E B2RXH2 7/20 0.42
▸ LMNA P02545 4/20 0.42
▸ ALDH1A1 P00352 3/20 0.41
▸ HPGD P15428 1/20 0.41
▸ NAMPT P43490 6/20 0.40
▸ MAPT P10636 2/20 0.40
▸ HSD17B10 Q99714 1/20 0.40
▸ THRB P10828 1/20 0.40
▸ L3MBTL1 Q9Y468 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
SCHEMBL16776356 0.95 CYP1A2 (0.38) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL16776337 0.85 EPHB4 (0.39) NAMPT
SCHEMBL16776336 0.85 DGAT2 (0.44) ALDH1A1NAMPT
SCHEMBL16776305 0.84 ASAH1 (0.41) NAMPT
SCHEMBL19365536 0.84 KDM4E (0.41) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL16776303 0.84 ASAH1 (0.44) NAMPT
SCHEMBL16776370 0.83 EPHX1 (0.40) KDM4ENAMPT
SCHEMBL16776316 0.83 CA12 (0.42) LMNAALDH1A1HPGDNAMPTMAPT
SCHEMBL16776369 0.82 CTSK (0.41) CYP1A2CYP3A4CYP2C9CYP2C19NAMPT
SCHEMBL16776319 0.82 LMNA (0.45) LMNA

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-20150152108-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2015-06-04 — — US disclosed
US-20150152108-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE LLC 2015-06-04 — — 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-20150152108-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS SIRT1, SIRT3, SIRT2 CYP1A2 3492/4885CYP3A4 2788/4885CYP2D6 4121/4885

“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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