SCHEMBL4990065

SCHEMBL4990065

CCc1ccc(C(C)C(CN)C(=O)O)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.47
AKR1C3 P42330 3/20 0.46
AKR1C2 P52895 2/20 0.46
CYP2C9 P11712 3/20 0.41
CYP2C19 P33261 1/20 0.41
PTGS2 P35354 5/20 0.41
PTGS1 P23219 4/20 0.41
LMNA P02545 3/20 0.41
CXCR1 P25024 2/20 0.41
CXCR2 P25025 2/20 0.41
TSHR P16473 2/20 0.41
ALB P02768 1/20 0.41
ESR1 P03372 1/20 0.41
ALOX5 P09917 1/20 0.41
RARB P10826 1/20 0.41
ADRB3 P13945 1/20 0.41
NFKB1 P19838 1/20 0.41
HTR2A P28223 1/20 0.41
NR1I3 Q14994 1/20 0.41
SLC22A6 Q4U2R8 1/20 0.41

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
SCHEMBL4984168 0.82 MME (0.51) HTR2AMME
SCHEMBL23699060 0.82 MME (0.51) HTR2AMME
SCHEMBL2560587 0.75 AKR1C3 (0.47) ALDH1A1AKR1C3AKR1C2CYP2C9CYP2C19
SCHEMBL22262278 0.75 ALDH1A1 (0.48) ALDH1A1AKR1C3AKR1C2CYP2C9CYP2C19
SCHEMBL1512673 0.74 PTGS2 (0.69) ALDH1A1AKR1C3AKR1C2CYP2C9CYP2C19
SCHEMBL29390746 0.74 PTGS2 (0.69) ALDH1A1AKR1C3AKR1C2CYP2C9CYP2C19
SCHEMBL8935249 0.73 PLA2G10 (0.47) LMNAMME
SCHEMBL21433092 0.73 ALDH1A1 (0.50) ALDH1A1AKR1C3AKR1C2CYP2C9CYP2C19
SCHEMBL9493331 0.72 SRC (0.54) ALDH1A1AKR1C3AKR1C2CYP2C9CYP2C19
SCHEMBL4987954 0.71 ACP3 (0.43) AKR1C3AKR1C2MMETDP1KIF11

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

“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.