Sugi Predict

Sugi Predict / Compounds / SCHEMBL78872

SCHEMBL78872

SCHEMBL78872

CCC(C(=O)O)n1cnc2ccc(Oc3ccc(Cl)cc3Cl)cc2c1=O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ FFAR1 O14842 2/20 0.43
▸ HIF1A Q16665 1/20 0.42
▸ LMNA P02545 2/20 0.41
▸ MAPK1 P28482 2/20 0.41
▸ GAA P10253 1/20 0.41
▸ MRGPRX4 Q96LA9 1/20 0.40
▸ EIF4EBP1 Q13541 1/20 0.40
▸ GCK P35557 1/20 0.39
▸ DDR1 Q08345 2/20 0.38
▸ USP5 P45974 1/20 0.38
▸ CYP1A1 P04798 1/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ CYP1B1 Q16678 1/20 0.38
▸ HPGD P15428 2/20 0.37
▸ HTT P42858 1/20 0.37
▸ TDP1 Q9NUW8 3/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ USP2 O75604 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ MAPT P10636 1/20 0.37

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
SCHEMBL79402 0.89 USP5 (0.43) HIF1ALMNAMAPK1GAAUSP5
SCHEMBL79350 0.86 HPGD (0.44) HIF1ALMNAMAPK1GAAEIF4EBP1
SCHEMBL8338468 0.85 HIF1A (0.40) FFAR1HIF1ALMNAMAPK1GAA
SCHEMBL77994 0.85 GCK (0.48) LMNAMAPK1GAAGCKUSP5
SCHEMBL87330 0.85 GCK (0.48) LMNAMAPK1GAAGCKUSP5
SCHEMBL87595 0.84 CASP3 (0.42) FFAR1HIF1AGAAEIF4EBP1GCK
SCHEMBL80126 0.84 CASP3 (0.42) FFAR1HIF1AGAAEIF4EBP1GCK
SCHEMBL13632270 0.83 CASP3 (0.36) FFAR1HIF1ALMNAMAPK1GAA
SCHEMBL78888 0.78 PPARG (0.43) FFAR1HIF1AGCKUSP5MEN1
SCHEMBL12625999 0.77 BRAF (0.37) HIF1AGAAGCKUSP5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 — — US disclosed
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-12 — — US disclosed
US-7553852-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-30 — — US disclosed
EP-1539701-A1 CASPASE INHIBITORS AND USES THEREOF Vertex Pharmaceuticals Incorporated (US) 2005-06-15 — — EP disclosed
US-20040072850-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2004-04-15 — — US disclosed
WO-2004002961-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2004-01-08 — — 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 (2 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-20040072850-A1 Caspase inhibitors and uses thereof CASP1, CASP5, CASP2 FFAR1 2292/4885HIF1A 766/4885LMNA 148/4885
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 FFAR1 2487/4885HIF1A 1058/4885LMNA 147/4885

“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.