SCHEMBL645557

SCHEMBL645557

O=C(O)CCSc1cc[c]cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.53
CYP2C19 P33261 2/20 0.44
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
APEX1 P27695 1/20 0.41
RAB9A P51151 4/20 0.41
SMN1; SMN2 Q16637 4/20 0.41
NPC1 O15118 3/20 0.41
TSHR P16473 3/20 0.41
FFAR1 O14842 1/20 0.41
CDC25B P30305 3/20 0.40
MAP2K7 O14733 2/20 0.40
CDC25A P30304 2/20 0.40
PRNP P04156 1/20 0.40
MAPK10 P53779 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
RXFP1 Q9HBX9 1/20 0.40
LMNA P02545 2/20 0.39
HSD17B10 Q99714 2/20 0.39

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
SCHEMBL1930794 0.81 ALDH1A1 (0.77) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL646450 0.79 FFAR1 (0.65) ALDH1A1CYP2C19CYP1A2APEX1SMN1; SMN2
SCHEMBL989865 0.78 HSP90AA1 (0.57) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL27191704 0.76 HPGD (0.57) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL3007532 0.76 HSP90AA1 (0.60) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL5507623 0.76 ALDH1A1 (0.53) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL6405494 0.76 ALDH1A1 (0.53) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL909499 0.76 HPGD (0.60) ALDH1A1CYP2C19CYP1A2CYP3A4RAB9A
SCHEMBL12365457 0.76 ALDH1A1 (0.53) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6
SCHEMBL3840252 0.76 MAOB (0.57) ALDH1A1CYP2C19CYP1A2CYP3A4CYP2D6

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2003-12-04 US claimed
CN-1229412-A Interleukin-1 beta converting enzyme inhibitors VERTEX PHARMA (US) 1999-09-22 CN claimed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP claimed
US-5756466-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INC. (US) 1998-05-26 US claimed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 WO claimed
CN-114846043-A Polyurea copolymers 巴斯夫欧洲公司 2022-08-02 CN disclosed
CN-114829442-A Polyurea copolymers 巴斯夫欧洲公司 2022-07-29 CN disclosed
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 EP disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
EP-1214087-A1 COMBINATION TREATMENT WITH IL-1RA AND COMPOUNDS THAT INHIBIT IL-1 PROCESSING AND RELEASE Pfizer Products Inc. (US) 2002-06-19 EP disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US disclosed
WO-2001019390-A1 COMBINATION TREATMENT WITH IL-1RA AND DIARYL SULPHONYL UREA COMPOUNDS PFIZER PRODUCTS INC. (US) 2001-03-22 WO disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 US disclosed
CN-1229412-A Interleukin-1 beta converting enzyme inhibitors VERTEX PHARMA (US) 1999-09-22 CN disclosed
US-5874424-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-02-23 US disclosed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B ALDH1A1 422/4885CYP2C19 3087/4885CYP1A2 2419/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B ALDH1A1 422/4885CYP2C19 3087/4885CYP1A2 2419/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B ALDH1A1 517/4885CYP2C19 3184/4885CYP1A2 2488/4885

“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.