Sugi Predict

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SCHEMBL7544890

SCHEMBL7544890

CN1C(=N)N[C@](C)(c2ccc3c(cnn3CC3CCCCC3)c2)CC1=O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BRD4 O60885 2/20 0.41
▸ DYRK3 O43781 2/20 0.34
▸ CLK1 P49759 2/20 0.34
▸ CLK3 P49761 2/20 0.34
▸ DYRK1A Q13627 2/20 0.34
▸ DYRK2 Q92630 2/20 0.34
▸ CLK4 Q9HAZ1 2/20 0.34
▸ DYRK1B Q9Y463 2/20 0.34
▸ PDE1A P54750 1/20 0.34
▸ PDE1B Q01064 1/20 0.34
▸ PDE1C Q14123 1/20 0.34
▸ DYRK4 Q9NR20 1/20 0.34
▸ CLK2 P49760 1/20 0.34
▸ HDAC1 Q13547 1/20 0.33
▸ HDAC2 Q92769 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ NPBWR1 P48145 1/20 0.32
▸ PKM P14618 1/20 0.32
▸ PARG Q86W56 3/20 0.31
▸ PTGS1 P23219 1/20 0.31

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
SCHEMBL7560740 0.99 BRD4 (0.39) BRD4DYRK3CLK1CLK3DYRK1A
SCHEMBL7558963 0.96 BRD4 (0.38) BRD4HDAC1HDAC2CYP19A1
SCHEMBL7576243 0.93 BRD4 (0.47) BRD4DYRK3CLK1CLK3DYRK1A
SCHEMBL7574739 0.91 BRD4 (0.45) BRD4PDE1APDE1BPDE1CLMNA
SCHEMBL7551419 0.90 BRD4 (0.43) BRD4PDE1APDE1BPDE1CNPBWR1
SCHEMBL7546569 0.89 BRD4 (0.43) BRD4HDAC1HDAC2CYP19A1
SCHEMBL7572104 0.86 CYP19A1 (0.33) CYP19A1
SCHEMBL8200782 0.86 PDE1A (0.35) BRD4PDE1APDE1BPDE1CLMNA
SCHEMBL12174212 0.82 RECQL (0.42) BRD4LMNAPKMKCNH2MCHR1
SCHEMBL7564625 0.82 RECQL (0.42) BRD4LMNAPKMKCNH2MCHR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8829036-B2 Heterocyclic aspartyl protease inhibitors MERCK SHARP & DOHME CORP. (US) 2014-09-09 — — US disclosed
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-11-01 — — US disclosed
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-11-01 — — US disclosed
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — US disclosed
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — US disclosed
US-20120231018-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — US disclosed
US-8183252-B2 Heterocyclic aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-22 — — US disclosed
US-8183252-B2 Heterocyclic aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-22 — — US disclosed
US-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION 2010-11-18 — — US disclosed
US-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION 2010-11-18 — — 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 (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-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, PRSS1 BRD4 2961/4885DYRK3 1741/4885CLK1 2133/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BRD4 3219/4885DYRK3 3939/4885CLK1 1599/4885
US-20120231018-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BRD4 3219/4885DYRK3 3939/4885CLK1 1599/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BRD4 3219/4885DYRK3 3939/4885CLK1 1599/4885

“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.