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SCHEMBL646189

SCHEMBL646189

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

nearest known ligand 0.34

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.34
▸ ALDH1A1 P00352 3/20 0.34
▸ HPGD P15428 1/20 0.34
▸ TSHR P16473 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ TXNRD1 Q16881 1/20 0.32
▸ TDP1 Q9NUW8 1/20 0.31
▸ L3MBTL1 Q9Y468 1/20 0.31
▸ MEN1 O00255 1/20 0.31
▸ RAB9A P51151 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ PKM P14618 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ ADRB2 P07550 2/20 0.31
▸ ADRB1 P08588 2/20 0.31
▸ ADRB3 P13945 2/20 0.31
▸ CXCR5 P32302 1/20 0.31
▸ LMNA P02545 1/20 0.31
▸ ELANE P08246 2/20 0.30

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
SCHEMBL646999 0.81 ADRB2 (0.43) CYP3A4ALDH1A1HPGDTSHRHSD17B10
SCHEMBL2217366 0.80 LMNA (0.33) CYP3A4ALDH1A1HPGDTSHRHSD17B10
SCHEMBL3905740 0.77 ADRB2 (0.38) CYP3A4ALDH1A1TDP1L3MBTL1MEN1
SCHEMBL3905732 0.77 ADRB2 (0.38) CYP3A4ALDH1A1TDP1L3MBTL1MEN1
SCHEMBL4439353 0.74 CYP3A4 (0.58) CYP3A4ALDH1A1HPGDTSHRHSD17B10
SCHEMBL645197 0.74 TDP1 (0.32) TSHRTDP1
SCHEMBL646188 0.72 CASP1 (0.44) —
SCHEMBL311041 0.70 KLK5 (0.36) ALDH1A1HPGDSMN1; SMN2ADRB2ADRB1
SCHEMBL1409148 0.69 ALDH1A1 (0.35) ALDH1A1HPGDTXNRD1MEN1KMT2A
SCHEMBL2217364 0.69 ALDH1A1 (0.35) ALDH1A1HPGDTXNRD1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 — — US disclosed
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme BATCHELOR MARK J 2008-02-14 — — US disclosed
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 — — US disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 — — US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 — — 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-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CYP3A4 2587/4885ALDH1A1 422/4885HPGD 1148/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CYP3A4 2353/4885ALDH1A1 440/4885HPGD 1202/4885

“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.