SCHEMBL16319046

SCHEMBL16319046

COC(=O)c1cc(OCC(C)C)c[n+]([O-])c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
XDH P47989 1/20 0.43
TSHR P16473 2/20 0.41
GAA P10253 1/20 0.41
KAT6A Q92794 2/20 0.39
AR P10275 1/20 0.39
PELP1 Q8IZL8 1/20 0.39
NR1H4 Q96RI1 3/20 0.39
ABL1 P00519 1/20 0.38
RIN1 Q13671 1/20 0.38
MAPT P10636 3/20 0.37
SMPD1 P17405 1/20 0.36
ALDH1A1 P00352 2/20 0.35
LMNA P02545 2/20 0.35
MEN1 O00255 1/20 0.35
USP2 O75604 1/20 0.35
POLB P06746 1/20 0.35
MAPK1 P28482 1/20 0.35
HTT P42858 1/20 0.35
KMT2A Q03164 1/20 0.35
HSD17B10 Q99714 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
SCHEMBL2175919 0.80 XDH (0.50) XDHTSHRGAAKAT6ANR1H4
SCHEMBL4330192 0.78 ABL1 (0.49) XDHTSHRGAAABL1RIN1
SCHEMBL2177328 0.75 NR1H4 (0.50) XDHTSHRGAAKAT6ANR1H4
SCHEMBL17046354 0.75 XDH (0.46) XDHTSHRGAAKAT6AAR
SCHEMBL2650533 0.75 CA12 (0.58) XDHTSHRGAAKAT6AAR
SCHEMBL26049008 0.75 NR1H4 (0.60) XDHTSHRKAT6ANR1H4LMNA
SCHEMBL26306813 0.74 ABL1 (0.42) XDHTSHRGAAABL1RIN1
SCHEMBL16319115 0.74 ATM (0.53) XDHTSHRGAANR1H4MAPT
SCHEMBL16950751 0.74 XDH (0.45) XDHTSHRGAAKAT6AAR
SCHEMBL20765902 0.73 MAPT (0.68) XDHTSHRGAAMAPTALDH1A1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9181186-B2 Aromatic ring compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-11-10 US disclosed
US-20150045378-A1 AROMATIC RING COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-02-12 US disclosed
EP-2816032-A1 AROMATIC RING COMPOUND Takeda Pharmaceutical Company Limited (JP) 2014-12-24 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 (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-20150045378-A1 AROMATIC RING COMPOUND GPR119, GPR27, GPR4 XDH 2200/4885TSHR 838/4885GAA 2978/4885

“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.