SCHEMBL952638

SCHEMBL952638

O=C(CBr)OCC(=O)OC1CC2CCC1C2

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 1/20 0.48
ATM Q13315 1/20 0.45
GRM1 Q13255 4/20 0.40
ALDH1A1 P00352 2/20 0.35
SIRT5 Q9NXA8 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
EPHX2 P34913 1/20 0.34
POLB P06746 1/20 0.33
TRPA1 O75762 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
SCHEMBL950697 0.86 CYP19A1 (0.52) CYP19A1ATMGRM1ALDH1A1SIRT5
SCHEMBL14665410 0.86 CYP19A1 (0.52) CYP19A1ATMGRM1ALDH1A1SIRT5
SCHEMBL14665424 0.84 CYP19A1 (0.48) CYP19A1ATMGRM1ALDH1A1TDP1
SCHEMBL950228 0.84 CYP19A1 (0.48) CYP19A1ATMGRM1ALDH1A1TDP1
SCHEMBL17550548 0.80 CYP19A1 (0.47) CYP19A1ATMGRM1ALDH1A1EPHX2
SCHEMBL12705300 0.80 CYP19A1 (0.47) CYP19A1ATMGRM1ALDH1A1TDP1
SCHEMBL17550594 0.79 CYP19A1 (0.46) CYP19A1ATMGRM1ALDH1A1SIRT5
SCHEMBL950537 0.79 CYP19A1 (0.43) CYP19A1ATMGRM1ALDH1A1SIRT5
SCHEMBL4657482 0.78 CYP19A1 (0.56) CYP19A1ATMGRM1EPHX2POLB
SCHEMBL2995532 0.78 CYP19A1 (0.56) CYP19A1ATMGRM1ALDH1A1EPHX2

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-20130030212-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER IDEMITSU KOSAN CO., LTD. (JP) 2013-01-31 US claimed
US-20130030212-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER IDEMITSU KOSAN CO., LTD. (JP) 2013-01-31 US disclosed
US-20130023693-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER IDEMITSU KOSAN CO., LTD. (JP) 2013-01-24 US disclosed
US-20110009661-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER IDEMITSU KOSAN CO., LTD. (JP) 2011-01-13 US 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 (3 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-20130030212-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER ALAD, MMAB, MAT1A CYP19A1 2018/4885ATM 102/4885GRM1 1266/4885
US-20130023693-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER ALAD, MMAB, MAT1A CYP19A1 2018/4885ATM 102/4885GRM1 1266/4885
US-20110009661-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER ALAD, MMAB, MAT1A CYP19A1 2018/4885ATM 102/4885GRM1 1266/4885

“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.