SCHEMBL5529207

SCHEMBL5529207

COc1cccc(C(=O)NCC(C(=O)NCC#N)C2CCCCC2)c1

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.54
MEN1 O00255 1/20 0.54
MAPK1 P28482 1/20 0.54
KMT2A Q03164 1/20 0.54
CTSL P07711 5/20 0.50
RAB9A P51151 4/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
NPC1 O15118 2/20 0.49
GAA P10253 2/20 0.49
HPGD P15428 2/20 0.49
PREP P48147 1/20 0.49
LMNA P02545 1/20 0.49
CTSS P25774 3/20 0.47
CTSK P43235 2/20 0.47
CTSB P07858 1/20 0.47
TSHR P16473 1/20 0.46

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
SCHEMBL5528969 0.92 PKM (0.56) ALDH1A1MEN1MAPK1KMT2ACTSL
SCHEMBL5529016 0.90 RAB9A (0.59) ALDH1A1MEN1MAPK1KMT2ACTSL
SCHEMBL7565671 0.89 KMT2A (0.52) ALDH1A1MEN1MAPK1KMT2ACTSL
SCHEMBL5534377 0.89 CTSL (0.49) KMT2ACTSLRAB9ASMN1; SMN2NPC1
SCHEMBL5527570 0.89 CTSL (0.53) ALDH1A1CTSLRAB9ASMN1; SMN2NPC1
SCHEMBL5522960 0.88 TAS1R3 (0.51) ALDH1A1MEN1MAPK1KMT2ACTSL
SCHEMBL5528527 0.88 CTSL (0.48) ALDH1A1KMT2ACTSLGAALMNA
SCHEMBL7562354 0.88 CTSL (0.48) MEN1KMT2ACTSLRAB9ASMN1; SMN2
SCHEMBL5526266 0.88 CTSL (0.53) KMT2ACTSLRAB9ANPC1HPGD
SCHEMBL5525342 0.87 CTSL (0.60) ALDH1A1CTSLRAB9ASMN1; SMN2GAA

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-20070015755-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS AXYS PHARMACEUTICALS, INC. (US) 2007-01-18 US disclosed
US-20040147745-A1 Novel compounds and compositions as protease inhibitors AXYS PHARMACEUTICALS, INC. (US) 2004-07-29 US disclosed
EP-1178958-B1 N-CYANOMETHYL AMIDES AS PROTEASE INHIBITORS AXYS PHARM INC (US) 2004-02-18 EP disclosed
US-6455502-B1 Compounds and compositions as protease inhibitors AXYS PHARMACEUTICALS, INC. 2002-09-24 US disclosed
EP-1178958-A2 N-CYANOMETHYL AMIDES AS PROTEASE INHIBITORS AXYS PHARMACEUTICALS, INC. (US) 2002-02-13 EP disclosed
WO-2000055125-A2 N-CYANOMETHYL AMIDES AS PROTEASE INHIBITORS AXYS PHARMACEUTICALS, INC. (US) 2000-09-21 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-20040147745-A1 Novel compounds and compositions as protease inhibitors CTRL, SERPINB1, CPN1 ALDH1A1 4049/4885MEN1 3977/4885MAPK1 2648/4885
US-20070015755-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS CTRL, SERPINB1, CPN1 ALDH1A1 4049/4885MEN1 3977/4885MAPK1 2648/4885

“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.