SCHEMBL4986597

SCHEMBL4986597

CCOc1ccc(OCC)c(C(C)C(C)CC(CN)C(=O)O)c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 1/20 0.43
AKR1C2 P52895 1/20 0.43
ALDH1A1 P00352 2/20 0.40
KDM4E B2RXH2 3/20 0.40
EPHX1 P07099 2/20 0.39
PLAU P00749 1/20 0.39
PPARA Q07869 1/20 0.38
L3MBTL1 Q9Y468 3/20 0.38
ATM Q13315 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
HSD17B10 Q99714 2/20 0.38
NPC1 O15118 1/20 0.38
USP2 O75604 1/20 0.38
RAB9A P51151 1/20 0.38
HTT P42858 2/20 0.38
TSHR P16473 1/20 0.38
MAPT P10636 2/20 0.38
LMNA P02545 2/20 0.38
TP53 P04637 1/20 0.38
HIF1A Q16665 1/20 0.37

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
SCHEMBL4986480 0.90 AKR1C3 (0.43) AKR1C3AKR1C2ALDH1A1KDM4EEPHX1
SCHEMBL4984602 0.88 AKR1C3 (0.45) AKR1C3AKR1C2ALDH1A1KDM4EEPHX1
SCHEMBL27644343 0.85 AKR1C3 (0.45) AKR1C3AKR1C2ALDH1A1KDM4EEPHX1
SCHEMBL4994058 0.84 TSHR (0.39) AKR1C3AKR1C2ALDH1A1KDM4ESMN1; SMN2
SCHEMBL4990841 0.84 AKR1C3 (0.41) AKR1C3AKR1C2ALDH1A1KDM4EEPHX1
SCHEMBL4986166 0.84 ADRA1A (0.55) HSD17B10RAB9AHTTTSHRLMNA
SCHEMBL4992905 0.84 L3MBTL1 (0.43) ALDH1A1KDM4EL3MBTL1HTTTSHR
SCHEMBL4984608 0.82 PTGS2 (0.39) AKR1C3AKR1C2ALDH1A1KDM4EL3MBTL1
SCHEMBL4990883 0.82 AKR1C3 (0.47) AKR1C3AKR1C2ALDH1A1TSHRLMNA
SCHEMBL4987467 0.81 HSD17B10 (0.36) ALDH1A1KDM4EPPARAL3MBTL1SMN1; SMN2

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 AKR1C3 4710/4885AKR1C2 4233/4885ALDH1A1 1484/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A AKR1C3 4658/4885AKR1C2 4077/4885ALDH1A1 1627/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A AKR1C3 4657/4885AKR1C2 4126/4885ALDH1A1 1424/4885

“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.