SCHEMBL21496893

SCHEMBL21496893

COC(=O)c1ccc(NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.46
ACKR3 P25106 1/20 0.46
ALDH1A1 P00352 5/20 0.45
MAPT P10636 4/20 0.45
KMT2A Q03164 4/20 0.44
IRAK1 P51617 1/20 0.44
IDO1 P14902 1/20 0.44
TDO2 P48775 1/20 0.44
MEN1 O00255 2/20 0.43
KDM4E B2RXH2 1/20 0.43
KDM1A O60341 1/20 0.42
HCAR3 P49019 1/20 0.42
RAB9A P51151 2/20 0.41
PTGER4 P35408 1/20 0.41
NPC1 O15118 1/20 0.41
PKM P14618 1/20 0.41
CRHBP P24387 1/20 0.41
CRHR2 Q13324 1/20 0.41
BCHE P06276 1/20 0.41
HTR6 P50406 1/20 0.41

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
SCHEMBL29848395 0.88 IDO1 (0.49) HPGDACKR3ALDH1A1MAPTIDO1
SCHEMBL18075605 0.87 ACKR3 (0.47) ACKR3IRAK1IDO1TDO2KDM1A
SCHEMBL18075603 0.87 ACKR3 (0.47) ACKR3IRAK1IDO1TDO2KDM1A
SCHEMBL19858364 0.87 ACKR3 (0.47) ACKR3IRAK1IDO1TDO2KDM1A
SCHEMBL21511698 0.85 PTGER4 (0.51) HPGDACKR3ALDH1A1MAPTKMT2A
SCHEMBL21496879 0.85 PTGER4 (0.51) HPGDACKR3ALDH1A1MAPTKMT2A
SCHEMBL13875251 0.85 ACKR3 (0.54) ACKR3KMT2AIRAK1IDO1TDO2
SCHEMBL1700213 0.85 MAPT (0.51) ACKR3ALDH1A1MAPTKMT2AIRAK1
SCHEMBL16895794 0.85 HCAR3 (0.51) HPGDALDH1A1MAPTHCAR3
SCHEMBL16895791 0.85 HCAR3 (0.51) HPGDALDH1A1MAPTHCAR3

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-2019204505-A2 K-RAS MODULATORS WITH A VINYL SULFONAMIDE MOIETY THERAS, INC. (US) 2019-10-24 WO disclosed