SCHEMBL11045686

SCHEMBL11045686

COc1ccc2c(c1)CCC(C(=O)O)N2C(=O)CCSC(=O)c1ccccc1

nearest known ligand 0.60

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.49
MTNR1A P48039 1/20 0.43
AGTR2 P50052 1/20 0.42
ACE P12821 1/20 0.39
CHRM1 P11229 1/20 0.39
ALDH1A1 P00352 2/20 0.38
LMNA P02545 1/20 0.38
TSHR P16473 1/20 0.38
HTT P42858 1/20 0.38

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
SCHEMBL10924828 0.90 KMT2A (0.48) KMT2A
SCHEMBL11049196 0.85 KMT2A (0.55) KMT2AACE
SCHEMBL11047709 0.85 KMT2A (0.55) KMT2AACE
SCHEMBL11046949 0.85 KMT2A (0.55) KMT2AACE
SCHEMBL11048405 0.84 KMT2A (0.54) KMT2AACE
SCHEMBL11049758 0.84 KMT2A (0.54) KMT2AACE
SCHEMBL11046956 0.84 KMT2A (0.54) KMT2AACE
SCHEMBL11049755 0.84 KMT2A (0.54) KMT2AACE
SCHEMBL11046959 0.84 KMT2A (0.54) KMT2AACE
SCHEMBL11047749 0.81 ACE (0.45) MTNR1AAGTR2ACEALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4461896-A 1-[Acylthio) and (mercapto)-1-oxoalkyl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acids NORWICH EATON PHARMACEUTICALS, INC. (US) 1984-07-24 US claimed
US-4461896-A 1-[Acylthio) and (mercapto)-1-oxoalkyl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acids NORWICH EATON PHARMACEUTICALS, INC. (US) 1984-07-24 US disclosed