SCHEMBL3081041

SCHEMBL3081041

CC(=O)SCC(Cc1ccc2c(c1)OCO2)C(=O)NC(C)C(=O)O

nearest known ligand 0.66

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ACE P12821 1/20 0.66
HRH4 Q9H3N8 1/20 0.62
MME P08473 2/20 0.50
TAAR1 Q96RJ0 3/20 0.45
SLC6A2 P23975 2/20 0.45
SLC6A4 P31645 2/20 0.45
SLC6A3 Q01959 2/20 0.45
ALDH1A1 P00352 1/20 0.45
CYP2D6 P10635 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
LMNA P02545 1/20 0.44
HPGD P15428 1/20 0.43
TSHR P16473 1/20 0.43
LTA4H P09960 2/20 0.43

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
SCHEMBL3081031 1.00 ACE (0.66) ACEHRH4MMETAAR1SLC6A2
SCHEMBL3081033 1.00 ACE (0.66) ACEHRH4MMETAAR1SLC6A2
Fasidotril SCHEMBL7301419 0.86 ACE (0.88) ACEHRH4MMEALDH1A1CYP2D6
Fasidotril SCHEMBL49006 0.86 ACE (0.88) ACEHRH4MMEALDH1A1CYP2D6
SCHEMBL5913277 0.86 HRH4 (0.62) ACEHRH4TAAR1SLC6A2SLC6A4
SCHEMBL5913510 0.86 HRH4 (0.62) ACEHRH4TAAR1SLC6A2SLC6A4
SCHEMBL8691873 0.86 HRH4 (0.62) ACEHRH4TAAR1SLC6A2SLC6A4
SCHEMBL8861655 0.84 MME (0.62) ACEMMETAAR1SLC6A2SLC6A4
SCHEMBL8861615 0.84 MME (0.62) ACEMMETAAR1SLC6A2SLC6A4
SCHEMBL30569656 0.84 MME (0.62) ACEMMETAAR1SLC6A2SLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6767921-B2 BENZYL (S,S)-2-(2-ACETYLSULPHANYLMETHYL-3-BENZO(1,3)DIOXOL-5-YLPROPIONYL -AMINO)PROPIONATE; DIFFERENTIAL SCANNING CALORIMETRY; FOR TREATMENT OF HYPERTENSION/CARDIOVASCULAR SYSTEM DISORDERS BIOPROJECT (FR) 2004-07-27 US claimed
US-20030203965-A1 Polymorphic forms of fasidotril, their methods of preparation and pharmaceutical compositions comprising them BIOPROJECT (FR) 2003-10-30 US claimed
EP-1348703-A1 Polymorph forms of fasidotril, their processes of preparation and pharmaceutical compositions containing them BIOPROJET (FR) 2003-10-01 EP claimed
US-20100234393-A1 USE OF A VASOPEPTIDASE INHIBITOR FOR THE TREATMENT OF PULMONARY ARTERIAL HYPERTENSION BIOPROJET (FR) 2010-09-16 US disclosed
US-6767921-B2 BENZYL (S,S)-2-(2-ACETYLSULPHANYLMETHYL-3-BENZO(1,3)DIOXOL-5-YLPROPIONYL -AMINO)PROPIONATE; DIFFERENTIAL SCANNING CALORIMETRY; FOR TREATMENT OF HYPERTENSION/CARDIOVASCULAR SYSTEM DISORDERS BIOPROJECT (FR) 2004-07-27 US disclosed
US-6767921-B2 BENZYL (S,S)-2-(2-ACETYLSULPHANYLMETHYL-3-BENZO(1,3)DIOXOL-5-YLPROPIONYL -AMINO)PROPIONATE; DIFFERENTIAL SCANNING CALORIMETRY; FOR TREATMENT OF HYPERTENSION/CARDIOVASCULAR SYSTEM DISORDERS BIOPROJECT (FR) 2004-07-27 US disclosed
US-20030203965-A1 Polymorphic forms of fasidotril, their methods of preparation and pharmaceutical compositions comprising them BIOPROJECT (FR) 2003-10-30 US disclosed
US-20030203965-A1 Polymorphic forms of fasidotril, their methods of preparation and pharmaceutical compositions comprising them BIOPROJECT (FR) 2003-10-30 US disclosed
JP-2003300974-A POLYMORPHISM FORM OF FASIDOTRIL, METHOD FOR PRODUCING THE SAME AND PHARMACEUTICAL COMPOSITION CONTAINING THE SAME BIOPROJET 2003-10-21 JP disclosed
EP-1348703-A1 Polymorph forms of fasidotril, their processes of preparation and pharmaceutical compositions containing them BIOPROJET (FR) 2003-10-01 EP disclosed
EP-1348703-A1 Polymorph forms of fasidotril, their processes of preparation and pharmaceutical compositions containing them BIOPROJET (FR) 2003-10-01 EP 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-20030203965-A1 Polymorphic forms of fasidotril, their methods of preparation and pharmaceutical compositions comprising them CYP4B1, CYP2S1, CYP3A4 ACE 1809/4885HRH4 1556/4885MME 4759/4885

“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.