SCHEMBL4499504

SCHEMBL4499504

Cc1c(C#N)ccc2c1C[C@@H](C(=O)O)C2

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AR P10275 5/20 0.35
KDM2B Q8NHM5 4/20 0.33
FFAR4 Q5NUL3 1/20 0.32
THRA P10827 1/20 0.32
THRB P10828 1/20 0.32
SLC22A12 Q96S37 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
HSD11B1 P28845 1/20 0.31
CYP1A2 P05177 1/20 0.31
MEN1 O00255 1/20 0.31
GAA P10253 1/20 0.31
KMT2A Q03164 1/20 0.31
EGFR P00533 1/20 0.31

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
SCHEMBL4499502 1.00 AR (0.35) ARKDM2BFFAR4THRATHRB
SCHEMBL3951083 1.00 AR (0.35) ARKDM2BFFAR4THRATHRB
SCHEMBL3948193 0.84 KMT2A (0.42) ARNPC1RAB9ACYP1A2MEN1
SCHEMBL3948889 0.81 CYP11B2 (0.44) MEN1GAAKMT2A
SCHEMBL30306201 0.78 NOTUM (0.39) GAA
SCHEMBL14392644 0.70 MAPT (0.42) GAA
SCHEMBL31278201 0.70 MAPT (0.42) GAA
SCHEMBL28908793 0.70 THRA (0.34) THRATHRB
SCHEMBL13344292 0.66 ACHE (0.41)
SCHEMBL28908973 0.66 THRA (0.49) THRATHRBNPC1RAB9ACYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7605171-B2 (3,4-disubstituted)propanoic carboxylates as S1P (Edg) receptor agonists MERCK & CO., INC. (US) 2009-10-20 US disclosed
US-20080249093-A1 (3,4-Disubstituted)Propanoic Carboxylates as Sip (Edg) Receptor Agonists MERCK & CO., INC. (US) 2008-10-09 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 (1 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-20080249093-A1 (3,4-Disubstituted)Propanoic Carboxylates as Sip (Edg) Receptor Agonists S1PR1, S1PR3, S1PR5 AR 2108/4885KDM2B 2279/4885FFAR4 192/4885

“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.