SCHEMBL3997948

SCHEMBL3997948

C[C@@H](CCCc1ccc(C(F)(F)F)cc1)C[C@H](CN)C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 6/20 0.45
PPARD Q03181 4/20 0.45
MMP2 P08253 1/20 0.43
MMP3 P08254 1/20 0.43
PPARG P37231 3/20 0.43
EPHX2 P34913 1/20 0.43
FDFT1 P37268 2/20 0.42
GRIK1 P39086 2/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
TAAR1 Q96RJ0 1/20 0.42
GRIK2 Q13002 1/20 0.39
MAOB P27338 1/20 0.38
PSEN1 P49768 1/20 0.38
PSEN2 P49810 1/20 0.38
APH1B Q8WW43 1/20 0.38
NCSTN Q92542 1/20 0.38
APH1A Q96BI3 1/20 0.38
PSENEN Q9NZ42 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
SCHEMBL3998170 1.00 PPARA (0.45) PPARAPPARDMMP2MMP3PPARG
SCHEMBL4001284 1.00 PPARA (0.45) PPARAPPARDMMP2MMP3PPARG
SCHEMBL4981807 0.92 PPARA (0.44) PPARAPPARDMMP2MMP3PPARG
SCHEMBL4991357 0.88 TACR1 (0.42) PPARAPPARDGRIK1
SCHEMBL4002451 0.86 TAAR1 (0.47) PPARAPPARGGRIK1HDAC1HDAC8
SCHEMBL3997518 0.86 TAAR1 (0.47) PPARAPPARGGRIK1HDAC1HDAC8
SCHEMBL3991822 0.86 TAAR1 (0.47) PPARAPPARGGRIK1HDAC1HDAC8
SCHEMBL3994685 0.86 GRIK1 (0.45) MMP2MMP3GRIK1TAAR1
SCHEMBL3995197 0.86 GRIK1 (0.45) MMP2MMP3GRIK1TAAR1
SCHEMBL3995984 0.86 GRIK1 (0.45) MMP2MMP3GRIK1TAAR1

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 13 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7517909-B2 Amino acids with affinity for the α2δ-protein PFIZER INC (US) 2009-04-14 US disclosed
US-20060247282-A1 Methods for using amino acids with affinity for the alpha2delta-protein BRAMSON CANDACE 2006-11-02 US disclosed
US-7112610-B2 Methods for using amino acids with affinity for the α2δ-protein WARNER-LAMBERT COMPANY LLC (US) 2006-09-26 US disclosed
US-20060154972-A1 Amino acids with affinity for the alpha-2-delta-protein BARTA NANCY S 2006-07-13 US disclosed
EP-1670452-A2 METHOD OF USE OF AMINOACIDS HAVING AFFINITY FOR THE A2D PROTEIN Warner-Lambert Company LLC (US) 2006-06-21 EP disclosed
US-7064147-B2 Amino acids with affinity for the α-2-delta-protein WARNER-LAMBERT COMPANY (US) 2006-06-20 US disclosed
EP-1614675-A2 Amino acids with affinity for the alpha-2-delta protein Warner-Lambert Company LLC (US) 2006-01-11 EP disclosed
US-20050272783-A1 Amino acids with affinity for the alpha2delta-protein BARTA NANCY SUE 2005-12-08 US disclosed
US-20050124669-A1 Methods for using amino acids with affinity for the alpha2delta-protein BRAMSON CANDACE (US) 2005-06-09 US disclosed
WO-2005030184-A2 THERAPEUTIC BETA AMINOACIDS WARNER-LAMBERT COMPANY LLC (US) 2005-04-07 WO disclosed
EP-1492761-A2 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN Warner-Lambert Company LLC (US) 2005-01-05 EP disclosed
US-20030195251-A1 Amino acids with affinity for the alpha-2-delta-protein BARTA NANCY SUE (US) 2003-10-16 US disclosed
WO-2003082807-A2 AMINO ACIDS WITH AFFINITY FOR THE ALPHA-2-DELTA-PROTEIN WARNER-LAMBERT COMPANY LLC (US) 2003-10-09 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 (5 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-20050124669-A1 Methods for using amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A PPARA 2263/4885PPARD 2448/4885MMP2 4493/4885
US-20030195251-A1 Amino acids with affinity for the alpha-2-delta-protein SCN2A, OPRD1, CAMK2A PPARA 2434/4885PPARD 2916/4885MMP2 4598/4885
US-20050272783-A1 Amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A PPARA 1822/4885PPARD 1629/4885MMP2 4719/4885
US-20060154972-A1 Amino acids with affinity for the alpha-2-delta-protein SCN2A, OPRD1, SCN1A PPARA 1576/4885PPARD 1552/4885MMP2 4750/4885
US-20060247282-A1 Methods for using amino acids with affinity for the alpha2delta-protein SCN2A, OPRD1, SCN1A PPARA 2263/4885PPARD 2448/4885MMP2 4493/4885

“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.