SCHEMBL6989910

SCHEMBL6989910

O=C(c1ccc(OCCC2CCCCC2)cc1)N1CCCCc2sccc21

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AVPR1A P37288 9/20 0.46
AVPR1B P47901 9/20 0.46
AVPR2 P30518 5/20 0.45
HPGD P15428 6/20 0.44
ALDH1A1 P00352 3/20 0.44
POLB P06746 1/20 0.44
MAPT P10636 1/20 0.44
TSHR P16473 1/20 0.44
NFE2L2 Q16236 1/20 0.43
HRH3 Q9Y5N1 2/20 0.42
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40

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
SCHEMBL6991806 0.99 AVPR1A (0.47) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL7093443 0.84 ALDH1A1 (0.58) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL6991585 0.81 AVPR1A (0.50) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL5115345 0.78 AVPR1A (0.53) AVPR1AAVPR1BAVPR2SMN1; SMN2
SCHEMBL6988048 0.78 NAAA (0.55) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL6991852 0.76 AVPR1A (0.49) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL6990649 0.75 AVPR1A (0.50) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL6987431 0.75 AVPR1A (0.60) AVPR1AAVPR1BAVPR2HPGDALDH1A1
SCHEMBL6985203 0.74 AVPR1A (0.61) AVPR1AAVPR1BAVPR2
SCHEMBL4146200 0.72 AVPR1A (0.68) AVPR1AAVPR1BAVPR2HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0811008-B1 BICYCLIC BENZAZEPINE DERIVATIVES AS VASOPRESSIN ANTAGONISTS WYETH CORP (US) 2003-10-01 EP disclosed