SCHEMBL4989998

SCHEMBL4989998

CCOc1cccc(C(CC)CC(CN)C(=O)O)c1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.46
RXRA P19793 1/20 0.44
RXRB P28702 1/20 0.44
FFAR1 O14842 3/20 0.43
ALDH1A1 P00352 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.41
AKR1C3 P42330 1/20 0.41
AKR1C2 P52895 1/20 0.41
KDM4E B2RXH2 1/20 0.41
CTSA P10619 1/20 0.41
TP53 P04637 1/20 0.40
CYP3A4 P08684 1/20 0.40
LMNA P02545 1/20 0.40
MAPK1 P28482 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ACACB O00763 1/20 0.39
ACACA Q13085 1/20 0.39
KMT2A Q03164 1/20 0.38

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
SCHEMBL4989684 0.89 L3MBTL1 (0.48) FFAR1AKR1C3AKR1C2MAPK1L3MBTL1
SCHEMBL4991472 0.87 PTGS2 (0.47) PTGS2RXRARXRBFFAR1AKR1C3
SCHEMBL4986660 0.86 PTGS2 (0.47) PTGS2RXRARXRBFFAR1ALDH1A1
SCHEMBL4989678 0.84 GPR139 (0.43) FFAR1CTSA
SCHEMBL4988083 0.84 AKR1C3 (0.45) PTGS2FFAR1ALDH1A1SMN1; SMN2AKR1C3
SCHEMBL4984405 0.84 PTGS2 (0.46) PTGS2RXRARXRBFFAR1ALDH1A1
SCHEMBL4984216 0.83 TDP1 (0.41) AKR1C3AKR1C2
SCHEMBL4991370 0.82 TNF (0.42) PTGS2ALDH1A1SMN1; SMN2KDM4ELMNA
SCHEMBL4992029 0.82 KYNU (0.49) AKR1C3AKR1C2KDM4ELMNA
SCHEMBL4987331 0.81 SLC6A2 (0.42) FFAR1

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 PTGS2 1324/4885RXRA 1436/4885RXRB 1452/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A PTGS2 948/4885RXRA 1105/4885RXRB 1078/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A PTGS2 1173/4885RXRA 1308/4885RXRB 1400/4885

“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.