SCHEMBL16776356

SCHEMBL16776356

O=C(NCCn1ccnc1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ MAPK1 P28482 1/20 0.37
▸ SCN9A Q15858 1/20 0.37
▸ GSK3A P49840 1/20 0.37
▸ GSK3B P49841 1/20 0.37
▸ NAMPT P43490 8/20 0.37
▸ KDM4E B2RXH2 3/20 0.36
▸ LMNA P02545 1/20 0.36
▸ DGAT2 Q96PD7 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.35
▸ HPGD P15428 1/20 0.35
▸ KMO O15229 1/20 0.35
▸ MAPT P10636 1/20 0.35

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
SCHEMBL16776331 0.95 CYP1A2 (0.43) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL16776319 0.85 LMNA (0.45) LMNA
SCHEMBL16776316 0.84 CA12 (0.42) NAMPTLMNADGAT2ALDH1A1HPGD
SCHEMBL16776337 0.83 EPHB4 (0.39) NAMPTKMO
SCHEMBL16776320 0.83 KMT2A (0.43) MAPK1KDM4E
SCHEMBL16776305 0.83 ASAH1 (0.41) NAMPTKMO
SCHEMBL16776302 0.82 POLB (0.43) KDM4ELMNAALDH1A1KMO
SCHEMBL16776325 0.82 CHRM4 (0.40) SCN9ANAMPTKDM4ELMNADGAT2
SCHEMBL16776303 0.82 ASAH1 (0.44) NAMPTKMO
SCHEMBL16776336 0.82 DGAT2 (0.44) NAMPTDGAT2ALDH1A1KMO

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.

Send feedback