SCHEMBL1800710

SCHEMBL1800710

COC(=O)C(CC(C)=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.65

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.65
CYP1A2 P05177 2/20 0.56
TSHR P16473 1/20 0.56
TDP1 Q9NUW8 1/20 0.44
NPSR1 Q6W5P4 2/20 0.43
MAPT P10636 1/20 0.43
KMT2A Q03164 3/20 0.42
MEN1 O00255 2/20 0.42
HPGD P15428 1/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
POLB P06746 2/20 0.41
GAA P10253 1/20 0.41
RAB9A P51151 1/20 0.40
TP53 P04637 1/20 0.40
CTSD P07339 1/20 0.40

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
SCHEMBL31381435 0.89 ALDH1A1 (0.62) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL28552751 0.86 ALDH1A1 (0.68) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL6891792 0.81 ALDH1A1 (0.62) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL6891762 0.81 ALDH1A1 (0.62) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL29923915 0.79 ALDH1A1 (1.00) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL12788041 0.79 ALDH1A1 (1.00) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL2634390 0.78 ALDH1A1 (0.74) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL38657948 0.78 ALDH1A1 (0.74) ALDH1A1CYP1A2TSHRTDP1NPSR1
SCHEMBL7805366 0.78 CYP1A2 (0.55) ALDH1A1CYP1A2TSHRTDP1KMT2A
SCHEMBL2353735 0.78 ALDH1A1 (0.74) ALDH1A1CYP1A2TSHRTDP1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7951950-B2 PGD2 receptor antagonists for the treatment of inflammatory diseases MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-05-31 US disclosed
US-7951950-B2 PGD2 receptor antagonists for the treatment of inflammatory diseases MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-05-31 US disclosed
EP-1861372-A1 PGD2 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-12-05 EP disclosed
US-20060241109-A1 PGD2 receptor antagonists for the treatment of inflammatory diseases TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-10-26 US disclosed
WO-2006091674-A1 PGD2 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-08-31 WO 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-20060241109-A1 PGD2 receptor antagonists for the treatment of inflammatory diseases PTGER2, PTGDR2, PTGER1 ALDH1A1 2836/4885CYP1A2 612/4885TSHR 661/4885

“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.