SCHEMBL585442

SCHEMBL585442

O=C1[N]N=CC(N2CCCC2)=C1c1ccsc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRKDC P78527 5/20 0.35
HRH4 Q9H3N8 1/20 0.34
PLAU P00749 1/20 0.34
AR P10275 1/20 0.32
DRD2 P14416 2/20 0.32
HTR6 P50406 1/20 0.32
CCNE1 P24864 1/20 0.31
CDK2 P24941 1/20 0.31
PIK3CA P42336 2/20 0.31
PIK3CB P42338 2/20 0.31
NEK2 P51955 1/20 0.31
PIK3CD O00329 1/20 0.31
CHRM2 P08172 1/20 0.31
CHRM4 P08173 1/20 0.31
CHRM5 P08912 1/20 0.31
CHRM1 P11229 1/20 0.31
CHRM3 P20309 1/20 0.31
DRD4 P21917 1/20 0.30
DRD3 P35462 1/20 0.30
GRIN2B Q13224 1/20 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
SCHEMBL585900 0.76 GAA (0.31)
SCHEMBL585564 0.74 CYP2A6 (0.35) CCNE1CDK2
SCHEMBL585694 0.70 CYP2A6 (0.46) FYN
SCHEMBL585322 0.67 IP6K1 (0.32)
SCHEMBL586256 0.67 CYP2A6 (0.33) CCNE1CDK2
SCHEMBL1231979 0.61 POLB (0.52) PRKDCHTR6
SCHEMBL15731559 0.59 CYP2A6 (0.42)
SCHEMBL17014767 0.59 AR (0.74) AR
SCHEMBL5236386 0.59 FYN (0.53) DRD2HTR6FYN
SCHEMBL3038730 0.58 CHKA (0.43) HRH4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9284307-B2 Macrocyclic serine protease inhibitors IDENIX PHARMACEUTICALS LLC (US) 2016-03-15 US disclosed
US-8993595-B2 Macrocyclic serine protease inhibitors IDENIX PHARMACEUTICALS, INC. (US) 2015-03-31 US disclosed
US-20130224147-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2013-08-29 US disclosed
US-8377962-B2 Macrocyclic serine protease inhibitors IDENIX PHARMACEUTICALS, INC. (US) 2013-02-19 US disclosed
EP-2417134-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX Pharmaceuticals, Inc. (US) 2012-02-15 EP disclosed
US-20110129443-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2011-06-02 US disclosed
WO-2010118078-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2010-10-14 WO disclosed
US-20100260710-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2010-10-14 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 (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-20110129443-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS SERPINB1, SPINT2, PRSS1 PRKDC 4404/4885HRH4 3680/4885PLAU 81/4885
US-20130224147-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS SERPINB1, SPINT2, PRSS1 PRKDC 4404/4885HRH4 3680/4885PLAU 81/4885
US-20100260710-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS SERPINB1, SPINT2, PRSS1 PRKDC 4404/4885HRH4 3680/4885PLAU 81/4885

“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.