SCHEMBL4419580

SCHEMBL4419580

NCc1ccc2nc(N)ncc2c1

nearest known ligand 0.54

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ LCK P06239 1/20 0.46
▸ KDR P35968 1/20 0.46
▸ JAK3 P52333 1/20 0.46
▸ MAPK14 Q16539 1/20 0.46
▸ ROCK1 Q13464 2/20 0.46
▸ CSNK1D P48730 1/20 0.45
▸ CSNK1E P49674 1/20 0.45
▸ CLK1 P49759 1/20 0.45
▸ DYRK1A Q13627 1/20 0.45
▸ MET P08581 2/20 0.44
▸ CYP2A6 P11509 1/20 0.38

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
SCHEMBL4416698 0.85 NOS1 (0.46) ROCK1CSNK1DCSNK1ECLK1DYRK1A
SCHEMBL4572162 0.84 LCK (0.49) LCKKDRJAK3MAPK14CSNK1D
SCHEMBL24254224 0.80 LCK (0.46) LCKKDRJAK3MAPK14CSNK1D
SCHEMBL30912753 0.76 EGFR (0.57) LCKKDRJAK3MAPK14ROCK1
SCHEMBL610225 0.76 EGFR (0.57) LCKKDRJAK3MAPK14ROCK1
SCHEMBL2573576 0.74 EGFR (0.59) ROCK1METCYP2A6
SCHEMBL28798252 0.73 BACE1 (0.55) LCKKDRJAK3MAPK14CSNK1D
Benzene SCHEMBL28800797 0.73 EGFR (0.53) LCKKDRJAK3MAPK14CSNK1D
SCHEMBL2632884 0.73 LCK (0.57) LCKKDRJAK3MAPK14ROCK1
SCHEMBL15679285 0.73 LCK (0.49) LCKKDRJAK3MAPK14CSNK1D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7524871-B2 Thrombin inhibitors UNIVERSITY OF LJUBLJANA, FACULTY OF PHARMACY (SI) 2009-04-28 — — US disclosed
US-7112590-B2 Thrombin inhibitors LEK PHARMACEUTICALS D.D. (SI) 2006-09-26 — — US disclosed
US-20050165034-A1 Novel heterocyclic derivatives of tripeptides and tripeptide mimetics; (+-)-2-[3-[(benzylsulfonyl)amino]-6-methyl-2-oxo-1 (2H)-pyridinyl]-N-[(4,5,6,7-tetrahydro-2H-indazole-5-yl]acetamide; anticoagulants UNIVERSITY OF LJUBLJANA, FACULTY OF PHARMACY (SI) 2005-07-28 — — US disclosed
EP-1287018-B1 THROMBIN INHIBITORS LEK TOVARNA FARMACEVTSKIH (SI) 2005-01-19 — — EP disclosed
EP-1451175-A1 THROMBIN INHIBITORS University of Ljubljana (SI) 2004-09-01 — — EP disclosed
US-20030191139-A1 Thrombin inhibitors UNIVERSITY OF LJUBLJANA (SI) 2003-10-09 — — US disclosed
WO-2003048155-A1 THROMBIN INHIBITORS UNIVERSITY OF LJUBLJANA (SI) 2003-06-12 — — WO disclosed
EP-1287018-A2 THROMBIN INHIBITORS Lek Pharmaceutical and Chemical Co. D.D. (SI) 2003-03-05 — — EP disclosed
WO-2001085760-A1 THROMBIN INHIBITORS LEK PHARMACEUTICAL & CHEMICAL CO. DD (SI) 2001-11-15 — — 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-20030191139-A1 Thrombin inhibitors TFPI, F2, SERPINC1 LCK 2013/4885KDR 695/4885JAK3 985/4885
US-20050165034-A1 Novel heterocyclic derivatives of tripeptides and tripeptide mimetics; (+-)-2-[3-[(benzylsulfonyl)amino]-6-methyl-2-oxo-1 (2H)-pyridinyl]-N-[(4,5,6,7-tetrahydro-2H-indazole-5-yl]acetamide; anticoagulants SERPINC1, TFPI, SERPINE1 LCK 4384/4885KDR 1117/4885JAK3 420/4885

“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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