SCHEMBL5528309

SCHEMBL5528309

CCCC[C@H](NC(=O)c1cccc(N)c1)C(=O)N(C)C#N

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CCKBR P32239 3/20 0.42
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CTSB P07858 2/20 0.41
TDP1 Q9NUW8 1/20 0.40
LMNA P02545 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CA2 P00918 1/20 0.40
TAS1R3 Q7RTX0 5/20 0.40
TAS1R1 Q7RTX1 5/20 0.40
CTSL P07711 1/20 0.39
CTSS P25774 1/20 0.39
CTSK P43235 1/20 0.39

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
SCHEMBL6181749 0.84 CTSB (0.57) CTSBCTSLCTSSCTSK
SCHEMBL5534323 0.84 TSHR (0.41) CCKBRALDH1A1CTSBLMNAHSD17B10
SCHEMBL5524025 0.83 LMNA (0.52) CCKBRCTSBTDP1LMNAHSD17B10
SCHEMBL7560030 0.75 CTSL (0.47) CTSBTDP1LMNAHSD17B10CTSL
SCHEMBL5527592 0.75 CTSL (0.50) CTSBTDP1LMNAHSD17B10CTSL
SCHEMBL6184085 0.73 CTSB (0.57) CTSBCTSLCTSSCTSK
SCHEMBL5529192 0.72 HPGD (0.56) CTSBTDP1LMNAHSD17B10CTSL
SCHEMBL6203497 0.72 CTSB (0.55) CTSBCTSLCTSSCTSK
SCHEMBL5526372 0.71 MEN1 (0.55) ALDH1A1CTSBTDP1LMNAHSD17B10
SCHEMBL7449976 0.71 CTSB (0.57) CTSBLMNACTSLCTSSCTSK

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-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-20030096796-A1 Novel compounds and compositions as protease inhibitors AXYS PHARMACEUTICALS, INC. (US) 2003-05-22 US 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 (3 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-20030096796-A1 Novel compounds and compositions as protease inhibitors CTRL, SERPINB1, CPN1 CCKBR 2633/4885KDM4E 2428/4885ALDH1A1 4049/4885
US-20040147745-A1 Novel compounds and compositions as protease inhibitors CTRL, SERPINB1, CPN1 CCKBR 2633/4885KDM4E 2428/4885ALDH1A1 4049/4885
US-20070015755-A1 NOVEL COMPOUNDS AND COMPOSITIONS AS PROTEASE INHIBITORS CTRL, SERPINB1, CPN1 CCKBR 2633/4885KDM4E 2428/4885ALDH1A1 4049/4885

“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.