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SCHEMBL311041

SCHEMBL311041

C=CCOC(=O)NC(CC(=O)OC(C)(C)C)C(O)COC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.36

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ KLK5 Q9Y337 2/20 0.36
▸ CASP1 P29466 7/20 0.35
▸ USP2 O75604 2/20 0.34
▸ ADRB2 P07550 4/20 0.34
▸ ADRB1 P08588 4/20 0.34
▸ ADRB3 P13945 4/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ ALDH1A1 P00352 2/20 0.33
▸ MAPT P10636 1/20 0.33
▸ HPGD P15428 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
SCHEMBL646188 0.86 CASP1 (0.44) CASP1
SCHEMBL3908872 0.85 SYK (0.45) KLK5CASP1SMN1; SMN2ALDH1A1MAPT
SCHEMBL3908876 0.85 SYK (0.45) KLK5CASP1SMN1; SMN2ALDH1A1MAPT
SCHEMBL1410176 0.83 ADRB2 (0.47) KLK5CASP1ADRB2ADRB1ADRB3
SCHEMBL10201581 0.83 ADRB2 (0.48) CASP1ADRB2ADRB1ADRB3ALDH1A1
SCHEMBL645654 0.82 CASP1 (0.48) CASP1
SCHEMBL644624 0.82 CASP1 (0.48) CASP1
SCHEMBL10201585 0.81 ADRB2 (0.46) KLK5CASP1ADRB2ADRB1ADRB3
SCHEMBL10201588 0.80 POLB (0.44) SMN1; SMN2ALDH1A1MAPTHPGD
SCHEMBL1410128 0.79 ADRB2 (0.44) KLK5CASP1ADRB2ADRB1ADRB3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288537-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-16 — — US disclosed
US-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-29 — — US disclosed
US-8093392-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-10 — — US disclosed
US-20110130436-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-02 — — US disclosed
EP-2308845-A2 Caspase inhibitors and uses thereof Vertex Pharmceuticals Incorporated (US) 2011-04-13 — — EP disclosed
US-7906650-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-15 — — US disclosed
US-20090131456-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2009-05-21 — — US disclosed
US-7517987-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICAL INCORPORATED (US) 2009-04-14 — — US disclosed
US-20030232846-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-12-18 — — 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 (4 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-20090131456-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 KLK5 2248/4885CASP1 1/4885USP2 491/4885
US-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 KLK5 2248/4885CASP1 1/4885USP2 491/4885
US-20110130436-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 KLK5 2248/4885CASP1 1/4885USP2 491/4885
US-20030232846-A1 Caspase inhibitors and uses thereof CASP1, CASP3, CASP2 KLK5 2708/4885CASP1 1/4885USP2 366/4885

“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.