SCHEMBL548407

SCHEMBL548407

N=C(N)c1ccc2[nH]c(CCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1

nearest known ligand 0.78

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
F10 P00742 11/20 0.60
F2 P00734 4/20 0.60
TPSAB1 Q15661 3/20 0.60
PRSS1 P07477 2/20 0.60
PLG P00747 1/20 0.60
PLAU P00749 1/20 0.60
PRSS2 P07478 1/20 0.60
PRSS3 P35030 1/20 0.60
TPSD1 Q9BZJ3 1/20 0.58
TPSG1 Q9NRR2 1/20 0.58
F7 P08709 3/20 0.57
KLK1 P06870 1/20 0.48
KLK5 Q9Y337 1/20 0.48

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
SCHEMBL548319 0.95 F10 (0.58) F10F2TPSAB1PRSS1PLG
SCHEMBL548419 0.94 F10 (0.63) F10F2TPSAB1PRSS1PLG
SCHEMBL27639305 0.88 F10 (0.57) F10F2TPSAB1PRSS1PLG
SCHEMBL65730 0.88 F10 (0.77) F10F2TPSAB1PRSS1PLG
SCHEMBL7479169 0.87 F10 (0.71) F10F2TPSAB1PRSS1PLG
SCHEMBL5329624 0.87 F10 (0.50) F10F2TPSAB1PRSS1PLG
SCHEMBL4322200 0.86 TPSAB1 (0.78) F10F2TPSAB1PRSS1PLG
SCHEMBL7477342 0.86 F10 (0.64) F10F2TPSAB1PRSS1PLG
SCHEMBL7478562 0.86 F10 (0.55) F10F2TPSAB1PRSS1PLG
SCHEMBL27659971 0.85 F10 (0.60) F10F2TPSAB1PRSS1PLG

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 64 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070099905-A1 Combinations of drugs for the treatment of neoplasms BORISY ALEXIS 2007-05-03 US claimed
EP-1651211-A4 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX INC (US) 2006-11-22 EP claimed
CN-1829509-A Pharmaceutical composition for treating tumors COMBINATORX INC (US) 2006-09-06 CN claimed
EP-1651211-A2 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS Combinatorx, Incorporated (US) 2006-05-03 EP claimed
US-20050080075-A1 Formulations, conjugates, and combinations of drugs for the treatment of neoplasms COMBINATORX, INC. 2005-04-14 US claimed
US-20050054708-A1 Combinations of drugs for the treatment of neoplasms COMINATORX, INCORPORATED 2005-03-10 US claimed
WO-2005011572-A2 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2005-02-10 WO claimed
US-20040116407-A1 Combinations of drugs for the treatment of neoplasms COMBINATORX, INC. 2004-06-17 US claimed
WO-2004006849-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 WO claimed
EP-1891013-B1 TETRAHYDROQUINOLINE DERIVATIVES MERCK PATENT GMBH (DE) 2014-07-23 EP disclosed
US-8524732-B2 Substituted tetrahydroquinolines MERCK PATENT GMBH (DE) 2013-09-03 US disclosed
EP-2121700-B1 SUBSTITUTED TETRAHYDROQUINOLINES MERCK PATENT GMBH (DE) 2012-10-03 EP disclosed
US-8207345-B2 Antitumor agents; use in combination with other drugs such as pentamidine MERCK PATENT GMBH (DE) 2012-06-26 US disclosed
US-20120130147-A1 METHODS FOR THE TREATMENT OF TUMORS WITH INDANE COMPOUNDS FINSINGER DIRK (DE) 2012-05-24 US disclosed
US-20040116407-A1 Combinations of drugs for the treatment of neoplasms COMBINATORX, INC. 2004-06-17 US disclosed
WO-2004006842-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 WO disclosed
WO-2004006849-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 WO disclosed
EP-0664703-B1 METHODS OF COMBATING (PNEUMOCYSTIS CARINII) PNEUMONIA AND COMPOUNDS USEFUL THEREFOR UNIV NORTH CAROLINA (US) 1999-12-15 EP disclosed
US-5578631-A BACTERICIDES THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1996-11-26 US disclosed
US-5428051-A Side effect reduction; nontoxic; bis-benzimidazole compounds UNIVERSITY OF NORTH CAROLINA (US) 1995-06-27 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-20120130147-A1 METHODS FOR THE TREATMENT OF TUMORS WITH INDANE COMPOUNDS TP53, IDH3A, IDH2 F10 1961/4885F2 512/4885TPSAB1 1889/4885
US-20050080075-A1 Formulations, conjugates, and combinations of drugs for the treatment of neoplasms ABCB1, SLCO1B3, SLCO1B1 F10 4333/4885F2 4176/4885TPSAB1 1403/4885
US-20070099905-A1 Combinations of drugs for the treatment of neoplasms VHL, NRAS, MYC F10 2519/4885F2 2085/4885TPSAB1 1230/4885
US-20050054708-A1 Combinations of drugs for the treatment of neoplasms TYMP, DPYD, DHFR F10 3617/4885F2 3907/4885TPSAB1 1037/4885

“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.