SCHEMBL5054430

SCHEMBL5054430

O=C(O)C(CCCS)C(C(=O)O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GRM8 O00222 6/20 0.47
GRM4 Q14833 6/20 0.47
GRM6 O15303 3/20 0.46
TP53 P04637 1/20 0.46
L3MBTL1 Q9Y468 2/20 0.45
HTT P42858 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
ACP3 P15309 1/20 0.45
KMO O15229 1/20 0.42
LMNA P02545 1/20 0.42
MEN1 O00255 1/20 0.41
HPGD P15428 1/20 0.41
KMT2A Q03164 1/20 0.41
ALDH1A1 P00352 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
SCHEMBL4369935 0.80 CYP2D6 (0.53) LMNA
SCHEMBL5057985 0.75 MTNR1A (0.50) L3MBTL1LMNA
SCHEMBL5060110 0.75 PTGS1 (0.52) SMN1; SMN2MEN1KMT2AALDH1A1
SCHEMBL5861774 0.73 ACP3 (0.58) GRM8GRM4GRM6TP53L3MBTL1
SCHEMBL5051123 0.72 SMN1; SMN2 (0.53) HTTSMN1; SMN2LMNAMEN1HPGD
SCHEMBL11304497 0.71 ACP3 (0.56) GRM8GRM4GRM6TP53L3MBTL1
SCHEMBL5157317 0.71 ACP3 (0.56) GRM8GRM4GRM6TP53L3MBTL1
SCHEMBL31652701 0.71 ACP3 (0.56) GRM8GRM4GRM6TP53L3MBTL1
SCHEMBL11057509 0.71 ACP3 (0.56) GRM8GRM4GRM6TP53L3MBTL1
SCHEMBL742437 0.71 ACP3 (0.56) GRM8GRM4GRM6TP53L3MBTL1

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
WO-2002057222-A9 THIOL-BASED NAALADASE INHIBITORS GUILFORD PHARM INC (US) 2004-05-06 WO claimed
US-20030216468-A1 Thiol-based NAALADase inhibitors GUILFORD PHARMACEUTICALS INC. 2003-11-20 US claimed
EP-1353903-A2 THIOL-BASED NAALADASE INHIBITORS GUILFORD PHARMACEUTICALS INC. (US) 2003-10-22 EP claimed
US-6586623-B2 Carbocyclic mercaptans such as 3-carboxy-alpha-(3-mercapto-propyl) benzenepropanoic acid, used as N-acetylated alpha-linked acidic dipeptidase(NAALADase) inhibitors and for medical diadnosis GUILFORD PHARMACEUTICALS INC. 2003-07-01 US claimed
US-20030105088-A1 Thiol-based NAALADase inhibitors GUILFORD PHARMACEUTICALS INC. 2003-06-05 US claimed
WO-2002057222-A2 THIOL-BASED NAALADASE INHIBITORS GUILFORD PHARMACEUTICALS INC. (US) 2002-07-25 WO claimed
US-20080311037-A1 Compounds which bind PSMA and uses thereof NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2008-12-18 US disclosed
WO-2006093991-A1 COMPOUNDS WHICH BIND PSMA AND USES THEREOF THE CLEVELAND CLINIC FOUNDATION (US) 2006-09-08 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-20030216468-A1 Thiol-based NAALADase inhibitors NAALAD2, GLUL, RIMKLA GRM8 454/4885GRM4 585/4885GRM6 442/4885
US-20080311037-A1 Compounds which bind PSMA and uses thereof FOLH1, PSMA1, BPHL GRM8 2890/4885GRM4 3118/4885GRM6 2217/4885
US-20030105088-A1 Thiol-based NAALADase inhibitors NAALAD2, GLUL, RIMKLA GRM8 454/4885GRM4 585/4885GRM6 442/4885

“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.