SCHEMBL4989953

SCHEMBL4989953

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

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.44
MEN1 O00255 2/20 0.40
ALDH1A1 P00352 2/20 0.40
KMT2A Q03164 2/20 0.40
AKR1C3 P42330 1/20 0.39
AKR1C2 P52895 1/20 0.39
KDM4E B2RXH2 3/20 0.39
PPARG P37231 4/20 0.38
PTGES O14684 1/20 0.38
ALOX5 P09917 1/20 0.38
LMNA P02545 1/20 0.37
TP53 P04637 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
PPARD Q03181 3/20 0.36
PPARA Q07869 3/20 0.36
SQSTM1 Q13501 1/20 0.35
KEAP1 Q14145 1/20 0.35
NFE2L2 Q16236 1/20 0.35
MTNR1A P48039 1/20 0.35
MTNR1B P49286 1/20 0.35

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
SCHEMBL4994168 0.93 AKR1C3 (0.41) TSHRMEN1ALDH1A1KMT2AAKR1C3
SCHEMBL4991441 0.91 PPARG (0.44) TSHRMEN1ALDH1A1KMT2AAKR1C3
SCHEMBL4989831 0.88 TSHR (0.43) TSHRMEN1ALDH1A1KMT2AAKR1C3
SCHEMBL4986468 0.86 AKR1C3 (0.42) TSHRMEN1ALDH1A1KMT2AAKR1C3
SCHEMBL4985803 0.86 TSHR (0.35) TSHRMEN1KMT2AAKR1C3AKR1C2
SCHEMBL4987661 0.85 PTGES (0.40) ALDH1A1KDM4EPPARGPTGESALOX5
SCHEMBL4987368 0.85 PTGS2 (0.36) ALDH1A1AKR1C3AKR1C2KDM4EPPARG
SCHEMBL4986432 0.84 MEN1 (0.44) MEN1ALDH1A1KMT2AKDM4EMTNR1A
SCHEMBL4995270 0.84 PPARG (0.46) MEN1ALDH1A1KMT2AAKR1C3AKR1C2
SCHEMBL4984155 0.83 PPARG (0.34) TSHRALDH1A1KDM4EPPARGPTGES

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 8 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
EP-1667957-A2 AMINO ACIDS WITH AFFINITY FOR THE ALPHA2DELTA-PROTEIN Warner-Lambert Company LLC (US) 2006-06-14 EP 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
WO-2005030700-A2 AMINO ACIDS WITH AFFINITY FOR THE ALPHA2DELTA-PROTEIN WARNER-LAMBERT COMPANY LLC (US) 2005-04-07 WO 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 TSHR 2889/4885MEN1 4182/4885ALDH1A1 1484/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A TSHR 3360/4885MEN1 4290/4885ALDH1A1 1627/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A TSHR 3138/4885MEN1 4287/4885ALDH1A1 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.