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Sugi Predict / Compounds / SCHEMBL4989977

SCHEMBL4989977

SCHEMBL4989977

CCOc1ccc(OCC)c(OCC)c1CCC(C)CC(CN)C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HSD17B10 Q99714 2/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ NPC1 O15118 1/20 0.35
▸ USP2 O75604 1/20 0.35
▸ RAB9A P51151 1/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ L3MBTL1 Q9Y468 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.35
▸ HPGD P15428 1/20 0.35
▸ CREBBP Q92793 1/20 0.35
▸ TSHR P16473 2/20 0.34
▸ PPARG P37231 2/20 0.33
▸ PPARD Q03181 1/20 0.33
▸ PPARA Q07869 1/20 0.33
▸ NPSR1 Q6W5P4 2/20 0.33
▸ PTGS1 P23219 1/20 0.33
▸ PTGS2 P35354 1/20 0.33
▸ PTGES O14684 1/20 0.32
▸ ALOX5 P09917 1/20 0.32
▸ GLA P06280 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
SCHEMBL4994965 0.93 ALDH1A1 (0.36) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4989221 0.89 PTGS1 (0.40) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4989942 0.89 HSD17B10 (0.36) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4986531 0.88 PPARG (0.35) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4992658 0.87 PPARG (0.35) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4986562 0.85 PTGES (0.46) SMN1; SMN2NPC1RAB9AALDH1A1L3MBTL1
SCHEMBL4984155 0.84 PPARG (0.34) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4991543 0.83 PTGS2 (0.37) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4981657 0.82 HSD17B10 (0.36) HSD17B10SMN1; SMN2NPC1USP2RAB9A
SCHEMBL4991057 0.82 PPARG (0.44) SMN1; SMN2ALDH1A1TSHRPPARGNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050124668-A1 Amino acids with affinity for the alpha2delta-protein WARNER-LAMBERT COMPANY LLC 2005-06-09 — — US claimed
US-7388023-B2 Amino acids with affinity for the α2δ-protein WARNER-LAMBERT COMPANY LLC (US) 2008-06-17 — — US disclosed
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN WANER-LAMBERT COMPANY LLC (US) 2007-06-07 — — US disclosed
US-7179934-B2 Amino acids with affinity for the α2δ-protein WARNER-LAMBERT COMPANY LLC (US) 2007-02-20 — — US disclosed
US-20050124668-A1 Amino acids with affinity for the alpha2delta-protein WARNER-LAMBERT COMPANY LLC 2005-06-09 — — US disclosed
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein WARNER-LAMBERT COMPANY LLC 2005-05-12 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050124668-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, SCN1A, OPRD1 HSD17B10 3555/4885SMN1; SMN2 1368/4885NPC1 3038/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A HSD17B10 3359/4885SMN1; SMN2 1347/4885NPC1 3193/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A HSD17B10 3509/4885SMN1; SMN2 1393/4885NPC1 3111/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.