Sugi Predict

Sugi Predict / Compounds / SCHEMBL8019107

SCHEMBL8019107

SCHEMBL8019107

CN1C(=O)C(c2ccc(C(C)(C)C)cc2)C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CDK5 Q00535 1/20 0.37
▸ CDK5R1 Q15078 1/20 0.37
▸ MBOAT4 Q96T53 3/20 0.36
▸ NR1I3 Q14994 1/20 0.35
▸ CYP19A1 P11511 3/20 0.35
▸ GRIN1 Q05586 1/20 0.33
▸ GRIN2B Q13224 1/20 0.33

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
SCHEMBL8018769 0.86 SRD5A1 (0.41) CDK5CDK5R1MBOAT4NR1I3CYP19A1
SCHEMBL8023771 0.83 SRD5A1 (0.36) CDK5CDK5R1MBOAT4NR1I3CYP19A1
SCHEMBL8024003 0.79 DDB1 (0.41) CDK5CDK5R1MBOAT4
SCHEMBL8007078 0.79 CDK5 (0.38) CDK5CDK5R1MBOAT4NR1I3CYP19A1
SCHEMBL8020694 0.79 MBOAT4 (0.36) CDK5CDK5R1MBOAT4NR1I3CYP19A1
SCHEMBL8016758 0.79 MBOAT4 (0.37) CDK5CDK5R1MBOAT4NR1I3CYP19A1
SCHEMBL8018783 0.77 SRD5A1 (0.36) CDK5CDK5R1MBOAT4NR1I3CYP19A1
SCHEMBL8076029 0.77 NR1I3 (0.47) CDK5CDK5R1NR1I3CYP19A1GRIN1
SCHEMBL8007057 0.75 SRD5A1 (0.37) CDK5CDK5R1MBOAT4
SCHEMBL7711773 0.71 GRIN1 (0.40) CDK5CDK5R1MBOAT4NR1I3GRIN1

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
EP-0664812-B1 17-BETA-ARYL ESTER CARBOXYLATES OF 4-AZA-5-ALPHA-ANDROSTANE-3-ONES MERCK & CO INC (US) 2000-01-05 — — EP claimed