SCHEMBL5057985

SCHEMBL5057985

COc1cccc(C(C(=O)O)C(CCCS)C(=O)O)c1

nearest known ligand 0.50

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 5/20 0.50
MTNR1B P49286 5/20 0.50
FOLH1 Q04609 3/20 0.49
L3MBTL1 Q9Y468 1/20 0.46
CASR P41180 1/20 0.44
AKR1C3 P42330 1/20 0.42
AKR1C2 P52895 1/20 0.42
LMNA P02545 1/20 0.41
TDP1 Q9NUW8 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
SCHEMBL5060110 0.87 PTGS1 (0.52) MTNR1AMTNR1BFOLH1AKR1C3
SCHEMBL5051123 0.83 SMN1; SMN2 (0.53) FOLH1LMNA
SCHEMBL4369935 0.81 CYP2D6 (0.53) FOLH1LMNA
SCHEMBL5054430 0.75 GRM8 (0.47) L3MBTL1LMNA
SCHEMBL11390762 0.75 AKR1C3 (0.69) MTNR1AMTNR1BL3MBTL1AKR1C3AKR1C2
Hydrochloric Acid SCHEMBL10921402 0.74 AKR1C3 (0.67) MTNR1AMTNR1BL3MBTL1AKR1C3AKR1C2
SCHEMBL30219846 0.72 L3MBTL1 (0.54) MTNR1AMTNR1BL3MBTL1AKR1C3AKR1C2
SCHEMBL2360237 0.72 L3MBTL1 (0.50) MTNR1AMTNR1BL3MBTL1AKR1C3AKR1C2
SCHEMBL9765684 0.72 L3MBTL1 (0.55) MTNR1AMTNR1BL3MBTL1LMNATDP1
SCHEMBL18321318 0.72 AKR1C3 (0.51) MTNR1AMTNR1BL3MBTL1CASRAKR1C3

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 MTNR1A 3121/4885MTNR1B 2983/4885FOLH1 6/4885
US-20080311037-A1 Compounds which bind PSMA and uses thereof FOLH1, PSMA1, BPHL MTNR1A 932/4885MTNR1B 979/4885FOLH1 1/4885
US-20030105088-A1 Thiol-based NAALADase inhibitors NAALAD2, GLUL, RIMKLA MTNR1A 3121/4885MTNR1B 2983/4885FOLH1 6/4885

“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.