SCHEMBL554729

SCHEMBL554729

CCC(=O)NCc1c(C)cc(N(C(=O)O)C(C)(C)C)nc1C

nearest known ligand 0.36

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
HPGD P15428 1/20 0.36
TSHR P16473 1/20 0.36
HSD17B10 Q99714 1/20 0.36
KLKB1 P03952 17/20 0.34
F2 P00734 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
SCHEMBL554425 0.83 KLKB1 (0.32) KLKB1
SCHEMBL554992 0.79 DPP4 (0.34)
SCHEMBL553231 0.79 KLKB1 (0.38) KLKB1
SCHEMBL17598976 0.74 ADORA3 (0.38) ALDH1A1KLKB1
SCHEMBL2583856 0.68 OPRM1 (0.35)
SCHEMBL2489736 0.64 NOS3 (0.34)
SCHEMBL2491013 0.64 HCRTR1 (0.32)
SCHEMBL3514111 0.63 CD274 (0.41) KDM4EALDH1A1HPGD
SCHEMBL17442604 0.63 KLKB1 (0.57) KLKB1
SCHEMBL18744287 0.62 CYP1A2 (0.38) KDM4EALDH1A1HPGDTSHRHSD17B10

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-20120035168-A1 N-((6-AMINO-PYRIDIN-3-YL)METHYL)-HETEROARYL-CARBOXAMIDES NOVARTIS AG (CH) 2012-02-09 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-20120035168-A1 N-((6-AMINO-PYRIDIN-3-YL)METHYL)-HETEROARYL-CARBOXAMIDES TPMT, REN, PNMT KDM4E 927/4885ALDH1A1 1337/4885HPGD 1090/4885

“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.