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SCHEMBL19979730

SCHEMBL19979730

C/N=C(\CC(C)C)C(=O)N1CCCC1c1nc(CNC(=O)CCCCCCCCNC(=O)COc2ccccc2C(=O)OC)no1

nearest known ligand 0.36

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ HCRTR1 O43613 18/20 0.36
▸ HCRTR2 O43614 18/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ TSHR P16473 1/20 0.36
▸ CPT2 P23786 1/20 0.34
▸ CPT1A P50416 1/20 0.34

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
SCHEMBL19979812 0.83 HCRTR1 (0.38) HCRTR1HCRTR2ALDH1A1TSHR
SCHEMBL19979811 0.83 HCRTR1 (0.38) HCRTR1HCRTR2ALDH1A1TSHR
SCHEMBL19975485 0.83 HDAC8 (0.38) HCRTR1HCRTR2ALDH1A1TSHR
SCHEMBL19975484 0.83 HDAC8 (0.38) HCRTR1HCRTR2ALDH1A1TSHR
SCHEMBL19975452 0.81 HCRTR1 (0.42) HCRTR1HCRTR2ALDH1A1TSHRCPT2
SCHEMBL19979731 0.81 HCRTR1 (0.39) HCRTR1HCRTR2CPT1A
Hydrochloric Acid SCHEMBL19975451 0.80 HCRTR1 (0.39) HCRTR1HCRTR2CPT1A
Hydrochloric Acid SCHEMBL19975450 0.80 HCRTR1 (0.39) HCRTR1HCRTR2CPT1A
SCHEMBL19979749 0.63 CYP3A4 (0.39) ALDH1A1TSHR
SCHEMBL19979742 0.63 CYP3A4 (0.39) ALDH1A1TSHR

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
WO-2018053302-A1 MACROCYCLIC COMPOUNDS FOR THE INHIBITION OF INDOLEAMINE-2,3-DIOXYGENASE ACTIVITY AND USE THEREOF ENSEMBLE THERAPEUTICS CORPORATION (US) 2018-03-22 — — WO disclosed