SCHEMBL1390443

SCHEMBL1390443

CCCCC(CC)COC(=O)CCSc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.41
▸ TSHR P16473 1/20 0.41
▸ ATM Q13315 1/20 0.41
▸ TDP1 Q9NUW8 1/20 0.41
▸ ALDH1A1 P00352 3/20 0.40
▸ CA2 P00918 1/20 0.40
▸ BACE1 P56817 1/20 0.39
▸ MAPK1 P28482 2/20 0.38
▸ MAPT P10636 2/20 0.38
▸ LMNA P02545 2/20 0.38
▸ BCL2 P10415 1/20 0.37
▸ PRSS1 P07477 1/20 0.37
▸ PRSS2 P07478 1/20 0.37
▸ PRSS3 P35030 1/20 0.37
▸ MEN1 O00255 2/20 0.37
▸ KMT2A Q03164 2/20 0.37
▸ CTRC Q99895 1/20 0.36
▸ PKM P14618 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ PTGES O14684 1/20 0.36

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
SCHEMBL1390971 0.94 CYP3A4 (0.40) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL1391363 0.86 CYP3A4 (0.44) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL1391027 0.85 CYP3A4 (0.43) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL9111326 0.85 TDP1 (0.41) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL10279989 0.84 TDP1 (0.42) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL10280559 0.84 TDP1 (0.42) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL10239258 0.83 CYP3A4 (0.46) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL1391125 0.81 ALDH1A1 (0.47) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL7928273 0.80 LTA4H (0.46) CYP3A4TSHRATMTDP1ALDH1A1
SCHEMBL9114266 0.79 TDP1 (0.40) CYP3A4TSHRATMTDP1ALDH1A1

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 13 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
US-8501804-B2 Bicyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-08-06 — — US disclosed
US-8501804-B2 Bicyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-08-06 — — US disclosed
US-8501804-B2 Bicyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-08-06 — — US 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
US-20120010247-A1 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-01-12 — — US disclosed
US-20120010247-A1 BICYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-01-12 — — US disclosed
EP-2351743-A1 BICYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2011-08-03 — — EP disclosed
WO-2010050445-A1 BICYCLIC COMPOUND 武田薬品工業株式会社 (JP) 2010-05-06 — — 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-20120010247-A1 BICYCLIC COMPOUND ACACA, CPT1B, ACACB CYP3A4 3464/4885TSHR 3927/4885ATM 770/4885
US-20120142714-A1 BICYCLIC COMPOUND ACACA, ACACB, FABP4 CYP3A4 2234/4885TSHR 3431/4885ATM 1902/4885

“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.

Send feedback