SCHEMBL9111326

SCHEMBL9111326

CCCCC(CC)COC(=O)CCSc1cc(OCC2CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 3/20 0.41
▸ CYP3A4 P08684 3/20 0.41
▸ TSHR P16473 3/20 0.41
▸ ATM Q13315 1/20 0.41
▸ ALDH1A1 P00352 6/20 0.38
▸ MAPK1 P28482 2/20 0.38
▸ CA2 P00918 1/20 0.36
▸ GSTP1 P09211 1/20 0.35
▸ GSTM2 P28161 1/20 0.35
▸ MAPT P10636 3/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ LMNA P02545 2/20 0.34
▸ HSD17B10 Q99714 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ PRSS1 P07477 1/20 0.33
▸ PRSS2 P07478 1/20 0.33
▸ PRSS3 P35030 1/20 0.33
▸ HTR4 Q13639 1/20 0.32
▸ SIGMAR1 Q99720 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
SCHEMBL9114266 0.94 TDP1 (0.40) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL9113053 0.86 CYP3A4 (0.44) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL9111914 0.85 CYP3A4 (0.43) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL1390443 0.85 CYP3A4 (0.41) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL10239258 0.83 CYP3A4 (0.46) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL1391125 0.81 ALDH1A1 (0.47) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL1390971 0.79 CYP3A4 (0.40) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL19259705 0.79 CYP3A4 (0.46) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL10239305 0.77 CYP3A4 (0.46) TDP1CYP3A4TSHRATMALDH1A1
SCHEMBL31260302 0.76 TSHR (0.45) TDP1CYP3A4TSHRATMALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649062-B1 BICYCLIC COMPOUNDS AS INHIBITORS OF ACETYL-COA CARBOXYLASE (ACC) TAKEDA PHARMACEUTICAL (JP) 2015-04-08 — — EP disclosed
US-8729102-B2 Bicyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-05-20 — — US disclosed
EP-2649062-A1 BICYCLIC COMPOUNDS AS INHIBITORS OF ACETYL-COA CARBOXYLASE (ACC) Takeda Pharmaceutical Company Limited (JP) 2013-10-16 — — EP disclosed
WO-2012074126-A9 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-06-06 — — WO disclosed
US-20120142714-A1 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-06-07 — — US disclosed
WO-2012074126-A1 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-06-07 — — 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-20120142714-A1 BICYCLIC COMPOUND ACACA, ACACB, FABP4 TDP1 4767/4885CYP3A4 2234/4885TSHR 3431/4885

“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.

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