SCHEMBL4406736

SCHEMBL4406736

O=C=NC(CC(F)(F)Cc1ccccc1)C(=O)O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 0.38
CTSS P25774 2/20 0.38
CTSK P43235 2/20 0.38
CPA1 P15085 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
HIF1A Q16665 1/20 0.37
CES1 P23141 1/20 0.37
CYP1A2 P05177 1/20 0.35
CYP2C19 P33261 2/20 0.35
CHRM1 P11229 3/20 0.35
CHRM4 P08173 1/20 0.35
CHRM5 P08912 1/20 0.35
TRPA1 O75762 1/20 0.34
KIF11 P52732 3/20 0.34
PPARG P37231 2/20 0.33
PPARA Q07869 1/20 0.33
ALDH1A1 P00352 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C9 P11712 1/20 0.33
ALPI P09923 1/20 0.33

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
SCHEMBL4073030 1.00 CTSB (0.38) CTSBCTSSCTSKCPA1SMN1; SMN2
SCHEMBL344609 0.85 TSHR (0.44) CTSBCTSSCTSKCES1CYP1A2
SCHEMBL344607 0.85 TSHR (0.44) CTSBCTSSCTSKCES1CYP1A2
SCHEMBL4421756 0.76 CYP1A2 (0.52) CPA1CYP1A2PPARGPPARAALPI
SCHEMBL3496986 0.76 CYP1A2 (0.52) CPA1CYP1A2PPARGPPARAALPI
SCHEMBL2808578 0.76 CYP1A2 (0.52) CPA1CYP1A2PPARGPPARAALPI
SCHEMBL6633524 0.74 TRPA1 (0.43) CPA1SMN1; SMN2HIF1ACES1CYP1A2
SCHEMBL6629916 0.74 TRPA1 (0.43) CPA1SMN1; SMN2HIF1ACES1CYP1A2
SCHEMBL347443 0.74
Water SCHEMBL27350729 0.74 CYP1A2 (0.50) CPA1CYP1A2PPARGPPARAALPI

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073662-A1 Spirocyclic nitriles as protease inhibitors SANOFI (FR) 2014-03-13 US disclosed
US-8609681-B2 Spirocyclic nitriles as protease inhibitors SANOFI (FR) 2013-12-17 US disclosed
US-20090275523-A1 Spirocyclic nitriles as protease inhibitors SANOFI-AVENTIS (FR) 2009-11-05 US 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-20090275523-A1 Spirocyclic nitriles as protease inhibitors CTRL, SERPINB1, PREP CTSB 31/4885CTSS 24/4885CTSK 87/4885
US-20140073662-A1 Spirocyclic nitriles as protease inhibitors CTRL, SERPINB1, PREP CTSB 31/4885CTSS 24/4885CTSK 87/4885

“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.