SCHEMBL949986

SCHEMBL949986

O=C(CBr)OCC(=O)OC1CCCC1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NAAA Q02083 2/20 0.43
CYP2C19 P33261 2/20 0.43
HTT P42858 2/20 0.41
CYP19A1 P11511 2/20 0.40
ALDH1A1 P00352 3/20 0.39
TRPA1 O75762 1/20 0.39
EPHX1 P07099 2/20 0.38
L3MBTL1 Q9Y468 3/20 0.33
CXCR1 P25024 1/20 0.33
CXCR2 P25025 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CA12 O43570 2/20 0.32
CA1 P00915 2/20 0.32
CA2 P00918 2/20 0.32
CA9 Q16790 2/20 0.32
TDP1 Q9NUW8 1/20 0.31

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
SCHEMBL949655 0.98 CYP2C19 (0.46) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL952586 0.98 CYP2C19 (0.46) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL952084 0.98 CYP2C19 (0.46) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL951198 0.98 CYP2C19 (0.46) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL949248 0.98 CYP2C19 (0.46) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL2431445 0.86 NAAA (0.50) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL633774 0.84 CYP2C19 (0.53) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL4954811 0.84 CYP2C19 (0.53) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL950185 0.82 CYP19A1 (0.45) NAAACYP2C19HTTCYP19A1ALDH1A1
SCHEMBL949359 0.81 NAAA (0.43) NAAACYP2C19HTTCYP19A1ALDH1A1

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 NAAA 469/4885CYP2C19 2490/4885HTT 805/4885
US-20130023693-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER ALAD, MMAB, MAT1A NAAA 469/4885CYP2C19 2490/4885HTT 805/4885
US-20110009661-A1 COMPOUND HAVING ALICYCLIC STRUCTURE, (METH)ACRYLIC ACID ESTER, AND PROCESS FOR PRODUCTION OF THE (METH)ACRYLIC ACID ESTER ALAD, MMAB, MAT1A NAAA 469/4885CYP2C19 2490/4885HTT 805/4885

“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.