SCHEMBL659546

SCHEMBL659546

COc1ccc(N2CCCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
GAA P10253 1/20 0.42
MAPT P10636 2/20 0.39
HTT P42858 1/20 0.39
AKR1C3 P42330 1/20 0.39
HTR7 P34969 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
BRAF P15056 1/20 0.38
HTR1A P08908 2/20 0.38
LMNA P02545 1/20 0.38
TSHR P16473 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
KMT2A Q03164 3/20 0.37
NR4A1 P22736 1/20 0.37
RAB9A P51151 1/20 0.37
MCL1 Q07820 1/20 0.37
HTR3E A5X5Y0 1/20 0.36
HTR3B O95264 1/20 0.36
ADRB1 P08588 1/20 0.36
HTR3A P46098 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
SCHEMBL658666 0.97 ALDH1A1 (0.44) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL660946 0.88 GAA (0.42) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL658371 0.87 ALDH1A1 (0.44) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL657136 0.85 ALDH1A1 (0.41) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL657781 0.85 DCTPP1 (0.45) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL659417 0.85 ALDH1A1 (0.40) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL658572 0.85 ALDH1A1 (0.40) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL660140 0.85 AKR1C3 (0.38) ALDH1A1MAPTHTTAKR1C3HTR7
SCHEMBL658171 0.85 HTR1A (0.42) ALDH1A1GAAMAPTHTTAKR1C3
SCHEMBL1721358 0.84 ALDH1A1 (0.44) ALDH1A1GAAMAPTHTTAKR1C3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8957069-B2 Benzofuran derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-02-17 US disclosed
EP-2781513-A1 Benzofuran derivatives Takeda Pharmaceutical Company Limited (JP) 2014-09-24 EP disclosed
EP-2406243-B1 BENZOFURAN DERIVATIVES TAKEDA PHARMACEUTICAL (JP) 2014-05-07 EP disclosed
US-8288390-B2 Benzofuran derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-10-16 US disclosed
US-20120232095-A1 BENZOFURAN DERIVATIVES TSUKAMOTO TETSUYA (JP) 2012-09-13 US disclosed
US-20120232096-A1 BENZOFURAN DERIVATIVES TSUKAMOTO TETSUYA (JP) 2012-09-13 US disclosed
US-20120046277-A1 BENZOFURAN DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-02-23 US disclosed
EP-2406243-A1 BENZOFURAN DERIVATIVES Takeda Pharmaceutical Company Limited (JP) 2012-01-18 EP disclosed
US-20100234357-A1 Benzofuran derivatives TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-16 US disclosed
WO-2010104194-A1 BENZOFURAN DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-16 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 (4 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-20120232096-A1 BENZOFURAN DERIVATIVES AHR, BRPF3, CBR3 ALDH1A1 618/4885GAA 4738/4885MAPT 3969/4885
US-20100234357-A1 Benzofuran derivatives AHR, BRPF3, CBR3 ALDH1A1 618/4885GAA 4738/4885MAPT 3969/4885
US-20120232095-A1 BENZOFURAN DERIVATIVES AHR, BRPF3, CBR3 ALDH1A1 618/4885GAA 4738/4885MAPT 3969/4885
US-20120046277-A1 BENZOFURAN DERIVATIVES BRPF3, BRD1, CBR3 ALDH1A1 1010/4885GAA 4790/4885MAPT 4353/4885

“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.