SCHEMBL5093115

SCHEMBL5093115

CC(C)(C)OC(=O)c1cc(Br)cc(C(=O)O)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 1/20 0.42
POLB P06746 2/20 0.39
HCAR2 Q8TDS4 1/20 0.39
SLC7A5 Q01650 1/20 0.38
TTR P02766 1/20 0.38
TPMT P51580 2/20 0.38
CA12 O43570 3/20 0.37
CA1 P00915 3/20 0.37
CA2 P00918 3/20 0.37
CA9 Q16790 3/20 0.37
CA14 Q9ULX7 3/20 0.37
CYP2C19 P33261 2/20 0.37
CYP2C9 P11712 1/20 0.37
GABRA1 P14867 1/20 0.36
GABRG2 P18507 1/20 0.36
GABRB3 P28472 1/20 0.36
GABRA3 P34903 1/20 0.36
GABRA2 P47869 1/20 0.36
CA7 P43166 2/20 0.35
CA3 P07451 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
SCHEMBL7595533 0.93 NOTUM (0.47) NOTUMSLC7A5CA12CA1CA2
SCHEMBL6577887 0.91 TPMT (0.43) POLBSLC7A5TPMTCA12CA1
SCHEMBL3403399 0.91 TPMT (0.43) POLBSLC7A5TPMTCA12CA1
SCHEMBL3070779 0.89 NOTUM (0.47) NOTUMSLC7A5CA12CA1CA2
SCHEMBL1071393 0.86 NOTUM (0.58) NOTUMPOLBCA12CA1CA2
SCHEMBL5094521 0.84 NOTUM (0.41) NOTUMSLC7A5CA12CA1CA2
SCHEMBL20894429 0.84 KDM4E (0.47) NOTUMPOLBSLC7A5TPMTCA12
SCHEMBL25708271 0.84 TPMT (0.57) POLBHCAR2SLC7A5TPMTCA12
SCHEMBL7058435 0.82 CA12 (0.47) POLBSLC7A5CA12CA1CA2
SCHEMBL20928667 0.82 SLC7A5 (0.38) POLBSLC7A5TPMTCA12CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7317009-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2008-01-08 US disclosed
CN-100349895-C Pyrrolopyridazine derivatives ASTELLAS PHARMA INC (JP) 2007-11-21 CN disclosed
US-7153854-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2006-12-26 US disclosed
US-20060270678-A1 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2006-11-30 US disclosed
CN-1759117-A Pyrrolopyridazine derivatives ASTELLAS PHARMA INC (JP) 2006-04-12 CN disclosed
EP-1581535-A1 PYRROLOPYRIDAZINE DERIVATIVES Astellas Pharma Inc. (JP) 2005-10-05 EP disclosed
US-20050075342-A1 Pyrrolopyridazine derivatives FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2005-04-07 US disclosed
WO-2004063197-A1 PYRROLOPYRIDAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-07-29 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 (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-20050075342-A1 Pyrrolopyridazine derivatives PDE4A, PDE5A, PDE12 NOTUM 2782/4885POLB 759/4885HCAR2 1496/4885
US-20060270678-A1 Pyrrolopyridazine derivatives PDE4A, PDE5A, PDE12 NOTUM 2782/4885POLB 759/4885HCAR2 1496/4885

“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.