SCHEMBL20550501

SCHEMBL20550501

O=C(Nc1cnc(OCC(O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ HPGD P15428 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ RAF1 P04049 7/20 0.34
▸ TRPV1 Q8NER1 1/20 0.33
▸ BRAF P15056 3/20 0.33
▸ CPT2 P23786 2/20 0.32
▸ CPT1A P50416 2/20 0.32
▸ FFAR4 Q5NUL3 1/20 0.32
▸ CPT1B Q92523 1/20 0.32
▸ KCNH2 Q12809 3/20 0.32
▸ GRIN1 Q05586 1/20 0.32
▸ GRIN2B Q13224 1/20 0.32
▸ LIPG Q9Y5X9 1/20 0.32
▸ CCR2 P41597 2/20 0.32
▸ RPS6KB1 P23443 1/20 0.32

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
SCHEMBL20550594 1.00 KDM4E (0.34) KDM4EALDH1A1CYP2C9HPGDCYP2C19
SCHEMBL17778539 1.00 KDM4E (0.34) KDM4EALDH1A1CYP2C9HPGDCYP2C19
SCHEMBL17769474 1.00 KDM4E (0.34) KDM4EALDH1A1CYP2C9HPGDCYP2C19
SCHEMBL17778464 0.96 TRPV1 (0.35) KDM4EALDH1A1RAF1TRPV1CPT2
SCHEMBL20550333 0.96 TRPV1 (0.35) KDM4EALDH1A1RAF1TRPV1CPT2
SCHEMBL17769785 0.96 TRPV1 (0.35) KDM4EALDH1A1RAF1TRPV1CPT2
SCHEMBL20550591 0.93 KIF18A (0.35) KDM4EALDH1A1CYP2C9HPGDCYP2C19
SCHEMBL20550338 0.93 KIF18A (0.35) KDM4EALDH1A1CYP2C9HPGDCYP2C19
SCHEMBL20550336 0.93 KIF18A (0.35) KDM4EALDH1A1CYP2C9HPGDCYP2C19
SCHEMBL20550485 0.91 KDR (0.35) KDM4EALDH1A1CYP2C9HPGDCYP2C19

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-20180319810-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE IP NO 2 LTD (GB) 2018-11-08 — — 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-20180319810-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS SIRT1, SIRT3, SIRT2 KDM4E 1291/4885ALDH1A1 1067/4885CYP2C9 1341/4885

“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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