SCHEMBL4988045

SCHEMBL4988045

Cc1cccc(C(C)CC(CN)C(=O)O)c1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ACP3 P15309 1/20 0.41
GPR139 Q6DWJ6 1/20 0.40
AKR1C3 P42330 1/20 0.40
AKR1C2 P52895 1/20 0.40
TAAR1 Q96RJ0 2/20 0.40
SLC6A9 P48067 1/20 0.39
SLC6A5 Q9Y345 1/20 0.39
GRM2 Q14416 1/20 0.39
GRM3 Q14832 1/20 0.39
KIF11 P52732 3/20 0.37
ROCK2 O75116 1/20 0.37
ATM Q13315 1/20 0.37
PARP1 P09874 1/20 0.37
ALDH1A1 P00352 1/20 0.36
CYP2C19 P33261 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36

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
SCHEMBL4988188 0.86 ACP3 (0.39) ACP3GPR139AKR1C3AKR1C2SLC6A9
SCHEMBL4981481 0.85 KYNU (0.51) AKR1C3AKR1C2TAAR1GRM2GRM3
SCHEMBL4989650 0.84 PTGS2 (0.37) AKR1C3AKR1C2TAAR1GRM2GRM3
SCHEMBL4994075 0.84 SLC6A2 (0.44) GPR139SLC6A9SLC6A5
SCHEMBL4990980 0.84 ALDH1A1 (0.45) ACP3GPR139ATMALDH1A1
SCHEMBL4984216 0.84 TDP1 (0.41) ACP3GPR139AKR1C3AKR1C2SLC6A9
SCHEMBL5320092 0.82 KYNU (0.50) ACP3GPR139AKR1C3AKR1C2GRM2
SCHEMBL4990811 0.82 L3MBTL1 (0.50) GPR139AKR1C3AKR1C2ROCK2
SCHEMBL4992264 0.81 ACHE (0.47) AKR1C3AKR1C2TAAR1KIF11CYP2C19
SCHEMBL4984271 0.81 PNMT (0.54) ACP3GPR139AKR1C3AKR1C2SLC6A9

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 ACP3 1943/4885GPR139 579/4885AKR1C3 4710/4885
US-20070129550-A1 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN SCN2A, OPRD1, SCN1A ACP3 1526/4885GPR139 633/4885AKR1C3 4658/4885
US-20050101643-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A ACP3 1821/4885GPR139 589/4885AKR1C3 4657/4885

“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.