SCHEMBL16623542

SCHEMBL16623542

N=C(c1ccc(S)cc1)c1c(NC2CCCCC2)cc[nH]c1=O

nearest known ligand 0.39

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
JAK1 P23458 7/20 0.39
JAK2 O60674 4/20 0.39
HDAC8 Q9BY41 1/20 0.35
BRD4 O60885 3/20 0.34
ALOX15 P16050 2/20 0.33
HCAR3 P49019 1/20 0.33
ROCK2 O75116 1/20 0.32
KDM4E B2RXH2 1/20 0.32
IP6K1 Q92551 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
SCHEMBL16623464 0.99 JAK1 (0.38) JAK1JAK2HDAC8BRD4ALOX15
SCHEMBL16623488 0.91 JAK1 (0.33) JAK1JAK2
SCHEMBL16623582 0.89 JAK1 (0.33) JAK1JAK2
SCHEMBL16623512 0.88 JAK1 (0.43) JAK1JAK2BRD4
SCHEMBL16623555 0.88 JAK1 (0.38) JAK1JAK2HDAC8BRD4HCAR3
SCHEMBL16623440 0.87 JAK2 (0.44) JAK1JAK2BRD4
SCHEMBL16623528 0.87 RAB9A (0.41) JAK1JAK2HDAC8BRD4ALOX15
SCHEMBL16726651 0.87 NPC1 (0.41) JAK1JAK2BRD4KDM4E
SCHEMBL16623521 0.86 JAK1 (0.39) JAK1JAK2KDM4E
SCHEMBL16623567 0.86 BRD4 (0.36) JAK1BRD4

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
US-9371320-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-06-21 US disclosed
US-9371320-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-06-21 US disclosed
EP-2857400-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2015-04-08 EP disclosed