SCHEMBL5771831

SCHEMBL5771831

O=C(N(CCCc1cnoc1-c1ccc(F)cc1)Cc1ccncc1)C(F)(F)F

nearest known ligand 0.34

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 0.34
MAPK14 Q16539 3/20 0.33
NAMPT P43490 1/20 0.33
SLC2A1 P11166 3/20 0.33
GSK3B P49841 1/20 0.33
SLC2A4 P14672 2/20 0.33
SLC2A8 Q9NY64 1/20 0.33
ROCK1 Q13464 2/20 0.32
CXCR2 P25025 1/20 0.32
ROCK2 O75116 1/20 0.32
PLA2G7 Q13093 2/20 0.32
MCHR1 Q99705 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 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
SCHEMBL5772985 0.92 GSK3B (0.41) HDAC8NAMPTSLC2A1GSK3B
SCHEMBL5773577 0.92 NAMPT (0.35) HDAC8MAPK14NAMPTGSK3B
SCHEMBL5773324 0.89 CYP3A4 (0.41) HDAC8NAMPTCYP3A4
SCHEMBL5771067 0.85 HDAC8 (0.35) HDAC8MAPK14GSK3BCXCR2
SCHEMBL5775722 0.84 GSK3B (0.41) HDAC8NAMPTGSK3B
SCHEMBL5771361 0.83 NAMPT (0.42) NAMPTCYP3A4
SCHEMBL5770602 0.83 ALDH1A1 (0.36) NAMPTCXCR2
SCHEMBL5774478 0.83 HIF1A (0.42) NAMPTCYP3A4
SCHEMBL5777440 0.82 HDAC8 (0.35) HDAC8ROCK2PLA2G7MCHR1CYP3A4
SCHEMBL5775533 0.81 HDAC8 (0.33) HDAC8PLA2G7MCHR1

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-20060084690-A1 Isoxazole derivatives MOMOSE YU 2006-04-20 US disclosed
US-7022725-B2 Isoxazole derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-04-04 US disclosed
US-20040048908-A1 Isoxazole derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-03-11 US disclosed
EP-1340749-A1 ISOXAZOLE DERIVATIVES Takeda Chemical Industries, Ltd. (JP) 2003-09-03 EP 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 (2 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-20060084690-A1 Isoxazole derivatives INSR, GPR119, INSRR HDAC8 639/4885MAPK14 1376/4885NAMPT 2451/4885
US-20040048908-A1 Isoxazole derivatives GPR119, INSR, IRS1 HDAC8 569/4885MAPK14 1203/4885NAMPT 2378/4885

“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.