SCHEMBL949311

SCHEMBL949311

O=C(Nc1cnc2n(c1=O)C(C(=O)O)CC2)c1ccccc1.[LiH]

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 6/20 0.43
NPC1 O15118 5/20 0.43
SMN1; SMN2 Q16637 5/20 0.43
MAPT P10636 3/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2C19 P33261 1/20 0.43
F2 P00734 1/20 0.43
F7 P08709 1/20 0.43
F3 P13726 1/20 0.43
ALDH1A1 P00352 2/20 0.41
TP53 P04637 2/20 0.41
HPGD P15428 1/20 0.41
POLB P06746 1/20 0.41
HTT P42858 1/20 0.39
KDM4E B2RXH2 2/20 0.39
BCHE P06276 1/20 0.39
MEN1 O00255 1/20 0.38
PABPC1 P11940 1/20 0.38
CCR6 P51684 1/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL12914550 0.99 RAB9A (0.44) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL12450691 0.90 F2 (0.44) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL950990 0.89 KMT2A (0.45) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
Lithium Ion SCHEMBL949312 0.89 RAB9A (0.42) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL951229 0.85 F2 (0.47) RAB9ANPC1SMN1; SMN2MAPTCYP2C19
SCHEMBL12946456 0.85 RAB9A (0.44) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL949469 0.83 F2 (0.44) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL12450688 0.83 RAB9A (0.42) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL12522561 0.83 RAB9A (0.42) RAB9ANPC1SMN1; SMN2MAPTCYP1A2
SCHEMBL14370023 0.81 MEN1 (0.47) RAB9ANPC1SMN1; SMN2MAPTF2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 US disclosed
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 US disclosed
US-7772366-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-10 US disclosed
EP-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP disclosed
US-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 US disclosed
EP-1394175-A1 Inhibitors of interleukin-1beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2004-03-03 EP disclosed
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2002-07-25 US disclosed
US-6420522-B1 ENZYME INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2002-07-16 US disclosed
US-6103711-A INTERLEUKIN-1 MEDIATED DISEASES; ANTIINFLAMMATORY AND -CARCINOGENIC AGENTS; AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED (US) 2000-08-15 US disclosed
US-5973111-A NOVEL COMPOUNDS THAT ARE CAPABLE OF BINDING TO THE ACTIVE SITE OF INTERLEUKIN-1B-CONVERTING ENZYME (ICE) AND INHIBITING ACTIVITY OF THAT ENZYME; ADMINISTERING TO TREAT INFLAMMATORY, AUTOIMMUNE, AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1999-10-26 US disclosed
US-5656627-A USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1997-08-12 US disclosed
EP-0784628-A1 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1997-07-23 EP disclosed
WO-1995035308-A1 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1995-12-28 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 (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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 RAB9A 2305/4885NPC1 655/4885SMN1; SMN2 1407/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN RAB9A 2339/4885NPC1 713/4885SMN1; SMN2 1425/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 RAB9A 2305/4885NPC1 655/4885SMN1; SMN2 1407/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 RAB9A 2305/4885NPC1 655/4885SMN1; SMN2 1407/4885

“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.