SCHEMBL8132245

SCHEMBL8132245

C=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1I

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 4/20 0.36
CYP19A1 P11511 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
CYP11B1 P15538 1/20 0.35
CYP11B2 P19099 1/20 0.35
PTGER1 P34995 1/20 0.34
PPIA P62937 1/20 0.33
SLC6A9 P48067 1/20 0.33
ABCB1 P08183 1/20 0.33
MAOB P27338 1/20 0.33
EGLN2 Q96KS0 2/20 0.33
EGLN1 Q9GZT9 2/20 0.33
NPSR1 Q6W5P4 1/20 0.33
PDCD1 Q15116 1/20 0.32
CD274 Q9NZQ7 1/20 0.32
CTSS P25774 1/20 0.32
HTR6 P50406 1/20 0.32
KCNH2 Q12809 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
SCHEMBL6324123 0.89 L3MBTL1 (0.40) MRGPRX4L3MBTL1PTGER1NPSR1
SCHEMBL8197532 0.83 MRGPRX4 (0.38) MRGPRX4CYP19A1CYP11B1CYP11B2PTGER1
SCHEMBL8180809 0.82 MRGPRX4 (0.36) MRGPRX4CYP19A1CYP11B1CYP11B2PTGER1
SCHEMBL6618750 0.78 L3MBTL1 (0.42) MRGPRX4L3MBTL1NPSR1
SCHEMBL12154966 0.78 L3MBTL1 (0.34) MRGPRX4L3MBTL1PTGER1NPSR1
SCHEMBL12154963 0.78 L3MBTL1 (0.34) MRGPRX4L3MBTL1PTGER1NPSR1
SCHEMBL14502597 0.78 GLRA1 (0.35) MRGPRX4CYP19A1L3MBTL1PTGER1MAOB
SCHEMBL7998958 0.76 HPGD (0.36) L3MBTL1PPIANPSR1
SCHEMBL8190988 0.76 PPIA (0.42) MRGPRX4CYP19A1PTGER1PPIAMAOB
SCHEMBL7945551 0.74 L3MBTL1 (0.38) MRGPRX4L3MBTL1PTGER1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6060608-A ANTITUMOR AGENTS THE SCRIPPS RESEARCH INSTITUTE (US) 2000-05-09 US disclosed
EP-0934269-A4 ANALOGS OF CC-1065 AND THE DUOCARMYCINS SCRIPPS RESEARCH INST (US) 2000-01-12 EP disclosed
EP-0934269-A1 ANALOGS OF CC-1065 AND THE DUOCARMYCINS The Scripps Research Institute (US) 1999-08-11 EP disclosed
WO-1997045411-A9 ANALOGS OF CC-1065 AND THE DUOCARMYCINS 1998-04-09 WO disclosed
WO-1997045411-A1 ANALOGS OF CC-1065 AND THE DUOCARMYCINS THE SCRIPPS RESEARCH INSTITUTE (US) 1997-12-04 WO disclosed