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SCHEMBL9119461

SCHEMBL9119461

CCCCCCCCCCCCOc1ccc(CCCNC(=O)OC(C)(C)C)cc1C(=O)NCCCCCCNC(=O)OC(C)(C)C

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ PTPN1 P18031 1/20 0.46
▸ CNR2 P34972 4/20 0.46
▸ ALDH1A1 P00352 1/20 0.46
▸ CA12 O43570 3/20 0.45
▸ CA1 P00915 3/20 0.45
▸ CA2 P00918 3/20 0.45
▸ CA9 Q16790 3/20 0.45
▸ NPSR1 Q6W5P4 1/20 0.45
▸ CNR1 P21554 1/20 0.43
▸ SMPD1 P17405 1/20 0.43

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
SCHEMBL9117745 0.91 ALDH1A1 (0.45) PTPN1CNR2ALDH1A1CA12CA1
SCHEMBL9117658 0.87 ALDH1A1 (0.47) ALDH1A1CA12CA1CA2CA9
SCHEMBL9116566 0.85 ALDH1A1 (0.45) ALDH1A1CA12CA1CA2CA9
SCHEMBL9236586 0.84 PTPN11 (0.53) PTPN1ALDH1A1NPSR1
SCHEMBL9116472 0.84 ALDH1A1 (0.65) CNR2ALDH1A1CA12CA1CA2
SCHEMBL8516580 0.83 CNR2 (0.49) PTPN1CNR2ALDH1A1NPSR1SMPD1
SCHEMBL9117701 0.82 CA12 (0.45) ALDH1A1CA12CA1CA2CA9
Hydrochloric Acid SCHEMBL9239580 0.82 CNR2 (0.48) PTPN1CNR2ALDH1A1NPSR1SMPD1
SCHEMBL8516215 0.82 ALDH1A1 (0.49) PTPN1CNR2ALDH1A1CA12CA1
SCHEMBL12444101 0.80 ALDH1A1 (0.47) PTPN1ALDH1A1CA12CA1CA2

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-1995017888-A1 PHENYLMETHYL HEXANAMIDES, AND THE USE THEREOF SMITHKLINE BEECHAM CORPORATION (US) 1995-07-06 — — WO disclosed