SCHEMBL7337579

SCHEMBL7337579

COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCC(=C=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1SCCCN

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AVPR2 P30518 3/20 0.34
AVPR1A P37288 3/20 0.34
AVPR1B P47901 3/20 0.34
MAP3K7 O43318 3/20 0.34
MAPT P10636 2/20 0.34
PKM P14618 2/20 0.34
ALDH1A1 P00352 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
ADRA1D P25100 2/20 0.32
ADRA1A P35348 2/20 0.32
ADRA1B P35368 2/20 0.32
TP53 P04637 1/20 0.32
RXFP1 Q9HBX9 1/20 0.32
IRAK4 Q9NWZ3 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
SCHEMBL7337544 0.92 AVPR2 (0.40) AVPR2AVPR1AAVPR1BMAP3K7MAPT
Hydrochloric Acid SCHEMBL7335547 0.89 MAP3K7 (0.35) AVPR2AVPR1AAVPR1BMAP3K7ADRA1D
SCHEMBL7342048 0.87 LMNA (0.38) MAP3K7MAPTALDH1A1TP53
Hydrochloric Acid SCHEMBL7778669 0.87 LMNA (0.37) MAP3K7MAPTALDH1A1TP53
SCHEMBL7478471 0.86 MAP3K7 (0.36) AVPR2AVPR1AAVPR1BMAP3K7ADRA1D
SCHEMBL7346116 0.86 ADRA1D (0.35) AVPR2AVPR1AAVPR1BMAP3K7ADRA1D
Hydrochloric Acid SCHEMBL8008651 0.86 ADRA1D (0.35) AVPR2AVPR1AAVPR1BMAP3K7ADRA1D
SCHEMBL7337563 0.85 MAPT (0.33) AVPR2AVPR1AAVPR1BMAP3K7MAPT
SCHEMBL7962150 0.84 MAP3K7 (0.36) AVPR2AVPR1AAVPR1BMAP3K7ADRA1D
SCHEMBL7338676 0.84 AVPR2 (0.40) AVPR2AVPR1AAVPR1BMAPTADRA1D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0832061-B1 BENZAMIDE DERIVATIVES AND THEIR USE AS VASOPRESSIN ANTAGONISTS FUJISAWA PHARMACEUTICAL CO (JP) 2001-09-05 EP disclosed
US-6054457-A Benzamide derivatives and their use as vasopressin antagonists FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2000-04-25 US disclosed
WO-1996041795-A1 BENZAMIDE DERIVATIVES AND THEIR USE AS VASOPRESSIN ANTAGONISTS FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1996-12-27 WO disclosed