SCHEMBL5772675

SCHEMBL5772675

O=[N+]([O-])c1ccc(-c2oncc2CCCO)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.43
SIRT2 Q8IXJ6 1/20 0.42
PKM P14618 1/20 0.40
HDAC2 Q92769 2/20 0.39
HDAC8 Q9BY41 2/20 0.39
HDAC1 Q13547 1/20 0.39
KMT2A Q03164 4/20 0.39
MEN1 O00255 3/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C19 P33261 1/20 0.39
MAPT P10636 7/20 0.38
LMNA P02545 4/20 0.38
ALDH1A1 P00352 4/20 0.38
KDM4E B2RXH2 2/20 0.38
GAA P10253 1/20 0.38
FAAH O00519 1/20 0.35
GYS1 P13807 1/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 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
SCHEMBL5774587 0.86 KMT2A (0.42) TSHRSIRT2KMT2AMEN1CYP1A2
SCHEMBL5775120 0.83 PPARG (0.46) SIRT2HDAC2HDAC8HDAC1KMT2A
SCHEMBL5770213 0.79 MAPT (0.44) HDAC2HDAC8HDAC1KMT2AMEN1
SCHEMBL5777551 0.79 TDO2 (0.42) SIRT2HDAC2HDAC8HDAC1KMT2A
SCHEMBL5771280 0.78 PTGS2 (0.39)
SCHEMBL5776248 0.78 TDO2 (0.45) SIRT2ALDH1A1
SCHEMBL5776652 0.75 SIRT2 (0.34) SIRT2KMT2AMEN1CYP2C19
SCHEMBL5774745 0.72 CA2 (0.38) SIRT2KMT2AMEN1
SCHEMBL5773877 0.72 DHODH (0.38) HDAC2HDAC8HDAC1KMT2AMEN1
SCHEMBL3549592 0.71 TDP1 (0.46) KMT2AMEN1CYP3A4MAPTLMNA

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 TSHR 534/4885SIRT2 1426/4885PKM 2534/4885
US-20040048908-A1 Isoxazole derivatives GPR119, INSR, IRS1 TSHR 583/4885SIRT2 738/4885PKM 1824/4885

“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.