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SCHEMBL79121

SCHEMBL79121

CC[C@@H](C(=O)O)n1ccc2ccc(C(F)(F)F)cc2c1=O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ DDR1 Q08345 2/20 0.43
▸ DPP7 Q9UHL4 2/20 0.37
▸ G6PD P11413 1/20 0.37
▸ TLR9 Q9NR96 1/20 0.37
▸ PPARG P37231 1/20 0.36
▸ HDAC6 Q9UBN7 1/20 0.35
▸ RORA P35398 1/20 0.35
▸ RORC P51449 1/20 0.35
▸ RORB Q92753 1/20 0.35
▸ PDE2A O00408 1/20 0.35
▸ AKR1B1 P15121 1/20 0.35
▸ KARS1 Q15046 1/20 0.35
▸ PDE4A P27815 2/20 0.34
▸ PDE4B Q07343 2/20 0.34
▸ PDE4C Q08493 2/20 0.34
▸ PDE4D Q08499 2/20 0.34
▸ CYP1A2 P05177 2/20 0.34
▸ CYP2C9 P11712 2/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ AKR1C3 P42330 1/20 0.34

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
SCHEMBL79122 1.00 DDR1 (0.43) DDR1DPP7G6PDTLR9PPARG
SCHEMBL30662508 0.83 DDR1 (0.41) DDR1DPP7G6PDTLR9RORA
SCHEMBL81038 0.81 CASP1 (0.46) —
SCHEMBL81040 0.81 CASP1 (0.46) —
SCHEMBL81039 0.81 CASP1 (0.46) —
SCHEMBL78681 0.81 KDM4E (0.45) DDR1CYP1A2CYP2C9CYP2C19MEN1
SCHEMBL78682 0.81 KDM4E (0.45) DDR1CYP1A2CYP2C9CYP2C19MEN1
SCHEMBL78206 0.79 TNF (0.43) PPARGAKR1B1POLB
SCHEMBL78207 0.79 TNF (0.43) PPARGAKR1B1POLB
SCHEMBL79137 0.79 EGFR (0.42) POLBSMN1; SMN2

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 DDR1 2263/4885DPP7 132/4885G6PD 476/4885
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 DDR1 2574/4885DPP7 122/4885G6PD 565/4885

“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.