SCHEMBL7338971

SCHEMBL7338971

C[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CC[N+](C)([O-])CC1)n1ccnc1

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.34
CA12 O43570 2/20 0.33
CA9 Q16790 2/20 0.33
AGTR2 P50052 1/20 0.33
CA1 P00915 1/20 0.33
MEN1 O00255 2/20 0.33
ALDH1A1 P00352 2/20 0.33
KMT2A Q03164 2/20 0.33
REN P00797 4/20 0.32
CAPN1 P07384 5/20 0.32
ROCK2 O75116 1/20 0.32
GAA P10253 1/20 0.32
CTSS P25774 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
CA2 P00918 1/20 0.32
CA7 P43166 1/20 0.32
CA14 Q9ULX7 1/20 0.32
F2 P00734 1/20 0.31

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
SCHEMBL7330557 0.88 AVPR1A (0.38) TSHRAGTR2RENCAPN1ROCK2
SCHEMBL7329409 0.88 REN (0.42) MEN1ALDH1A1KMT2ARENSMN1; SMN2
SCHEMBL7338889 0.88 KMT2A (0.39) TSHRCA12CA9AGTR2CA1
SCHEMBL7338775 0.87 CAPN1 (0.34) TSHRCA12CA9CA1MEN1
SCHEMBL7330563 0.85 AVPR1A (0.36) TSHRAGTR2MEN1ALDH1A1KMT2A
SCHEMBL7329117 0.85 CTSS (0.34) RENCTSS
SCHEMBL7332535 0.83 F2 (0.35) TSHRCA12CA9AGTR2CA1
SCHEMBL7333972 0.79 TSHR (0.35) TSHRALDH1A1RENF2
SCHEMBL7341341 0.79 ALDH1A1 (0.36) TSHRALDH1A1REN
SCHEMBL7339274 0.79 TSHR (0.34) TSHRCA12CA9CA1REN

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5332742-A Ocular hypotensive ABBOTT LABORATORIES (US) 1994-07-26 US disclosed
US-5310740-A Congestive heart failure, hypotensive agents, antiglaucoma agents; side effect reduction ABBOTT LABORATORIES (US) 1994-05-10 US disclosed
US-5284849-A Treating hypertension and congestive heart failure ABBOTT LABORATORIES (US) 1994-02-08 US disclosed
EP-0456185-A2 Renin inhibitors ABBOTT LABORATORIES (US) 1991-11-13 EP disclosed