SCHEMBL13005472

SCHEMBL13005472

COc1c(CC(C)C)cccc1-c1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CTSL P07711 3/20 0.41
CTSS P25774 3/20 0.41
CTSK P43235 3/20 0.41
HDAC4 P56524 1/20 0.40
ROCK2 O75116 2/20 0.40
ROCK1 Q13464 2/20 0.40
TAS1R3 Q7RTX0 3/20 0.39
TAS1R1 Q7RTX1 3/20 0.39
UTS2R Q9UKP6 3/20 0.38
CTSB P07858 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
SCHEMBL13005481 1.00 CTSL (0.41) CTSLCTSSCTSKHDAC4ROCK2
SCHEMBL13060892 0.93 CTSL (0.41) CTSLCTSSCTSKHDAC4ROCK2
SCHEMBL13060890 0.93 CTSL (0.41) CTSLCTSSCTSKHDAC4ROCK2
SCHEMBL13005480 0.91 TAS1R3 (0.42) CTSLCTSSCTSKHDAC4ROCK2
SCHEMBL13005639 0.90 ROCK2 (0.38) CTSLCTSSCTSKROCK2ROCK1
SCHEMBL13005496 0.90 MME (0.43) CTSLHDAC4ROCK2ROCK1
SCHEMBL13005524 0.90 MME (0.43) CTSLHDAC4ROCK2ROCK1
SCHEMBL13005620 0.90 ROCK2 (0.38) CTSLCTSSCTSKROCK2ROCK1
SCHEMBL13005647 0.88 TAS1R3 (0.43) TAS1R3TAS1R1UTS2R
SCHEMBL13005652 0.88 TAS1R3 (0.43) TAS1R3TAS1R1UTS2R

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
US-7851637-B2 Compounds and methods for inhibiting the interaction of BCL proteins with binding partners INFINITY PHARMACEUTICALS, INC. (US) 2010-12-14 US disclosed