SCHEMBL3040552

SCHEMBL3040552

COc1ccc2c(OC3CC4C(=O)NC(C(=O)O)CCC=CCCCCNC(=O)[N+]4C3)cc(-c3ccccc3)nc2c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.43
▸ ALDH1A1 P00352 2/20 0.40
▸ KDM4E B2RXH2 2/20 0.40
▸ SMN1; SMN2 Q16637 2/20 0.40
▸ TACR3 P29371 6/20 0.35
▸ HPGD P15428 1/20 0.34
▸ CYP2D6 P10635 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ MEN1 O00255 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ RAB9A P51151 2/20 0.33
▸ NPC1 O15118 1/20 0.33
▸ MITF O75030 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ PAX8 Q06710 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.33
▸ HTR3E A5X5Y0 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
SCHEMBL3048826 0.93 CTSB (0.41) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL3049802 0.86 CTSB (0.51) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL3283641 0.83 CTSB (0.44) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL4404759 0.81 CTSB (0.41) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL4399871 0.80 CTSB (0.40) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL3049466 0.79 CTSB (0.49) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL1942574 0.78 CTSB (0.39) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL3276524 0.78 CTSB (0.42) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL3277219 0.77 CTSB (0.42) CTSBALDH1A1KDM4ESMN1; SMN2TACR3
SCHEMBL5152264 0.75 ADRB3 (0.44) CTSB

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-20100003216-A1 HCV NS-3 Serine Protease Inhibitors MEDIVIR AB (SE) 2010-01-07 — — US claimed
EP-1713822-B1 HCV NS-3 SERINE PROTEASE INHIBITORS MEDIVIR AB (SE) 2010-03-17 — — EP disclosed
US-20100003216-A1 HCV NS-3 Serine Protease Inhibitors MEDIVIR AB (SE) 2010-01-07 — — US disclosed
US-7608590-B2 HCV NS-3 serine protease inhibitors MEDIVIR AB (SE) 2009-10-27 — — US disclosed
US-20070161574-A1 Hcv ns-3 serine protease inhibitors MEDIVIR AB (SE) 2007-07-12 — — US disclosed
EP-1713822-A2 HCV NS-3 SERINE PROTEASE INHIBITORS Medivir Aktiebolag (SE) 2006-10-25 — — EP disclosed
WO-2005073216-A2 HCV NS-3 SERINE PROTEASE INHIBITORS MEDIVIR AB (SE) 2005-08-11 — — 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-20100003216-A1 HCV NS-3 Serine Protease Inhibitors SPINT2, SF3A3, GTF3C3 CTSB 731/4885ALDH1A1 4288/4885KDM4E 4425/4885
US-20070161574-A1 Hcv ns-3 serine protease inhibitors PRSS1, HPN, SPINT2 CTSB 280/4885ALDH1A1 3955/4885KDM4E 4405/4885

“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.

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