SCHEMBL548439

SCHEMBL548439

N=C(NO)c1ccc(OCCCCOc2ccc(C(=N)NO)cc2)cc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRSS1 P07477 7/20 0.60
PRMT1 Q99873 3/20 0.58
F2 P00734 2/20 0.58
ST14 Q9Y5Y6 2/20 0.58
TMPRSS2 O15393 2/20 0.58
PLAU P00749 1/20 0.58
PRMT5 O14744 1/20 0.58
SLC22A2 O15244 1/20 0.58
SLC22A1 O15245 1/20 0.58
PTP4A3 O75365 1/20 0.58
SLC22A3 O75751 1/20 0.58
F10 P00742 1/20 0.58
PLG P00747 1/20 0.58
S100B P04271 1/20 0.58
CHRM2 P08172 1/20 0.58
CHRM4 P08173 1/20 0.58
CHRM5 P08912 1/20 0.58
ADRA2A P08913 1/20 0.58
CYP2D6 P10635 1/20 0.58
AOC1 P19801 1/20 0.58

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
Pentamidine Dao SCHEMBL548448 0.98 PRMT1 (0.61) PRSS1PRMT1F2ST14TMPRSS2
SCHEMBL549185 0.96 TMPRSS2 (0.60) PRSS1PRMT1F2ST14TMPRSS2
SCHEMBL8718224 0.91 TP53 (0.57) PRSS1GAA
SCHEMBL20332718 0.91 TMPRSS2 (0.55) PRSS1PRMT1F2ST14TMPRSS2
SCHEMBL6407420 0.91 MMP1 (0.56) PRSS1TMPRSS2CYP2D6GAA
SCHEMBL5543953 0.90 PRMT1 (0.53) PRSS1PRMT1F2ST14TMPRSS2
SCHEMBL6510086 0.90 TP53 (0.59) PRMT1F2ST14TMPRSS2PLAU
SCHEMBL7341007 0.90 TP53 (0.59) PRMT1F2ST14TMPRSS2PLAU
SCHEMBL15020066 0.90 TP53 (0.59) PRMT1F2ST14TMPRSS2PLAU
SCHEMBL409427 0.89 NR1I2 (0.53) PRSS1PRMT1F2ST14TMPRSS2

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 69 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
CN-1681511-A Combinations of drugs for the treatment of neoplasms COMBINATORX INC (US) 2005-10-12 CN claimed
EP-0861071-B1 BENZAMIDOXIME PRODRUGS AND USE THEREOF FOR TREATING PNEUMONIA UNIV NORTH CAROLINA (US) 2005-05-11 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
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-8110583-B2 treatment of tumors; 1,5-bis(4'-(N-hydroxyamidino)phenoxy)pentane; maintain cells in the G2/M cell cycle MERCK PATENT GMBH (DE) 2012-02-07 US disclosed
US-20010044468-A1 Benzamidoxime prodrugs as antipneumocystic agents HALL JAMES E (US) 2001-11-22 US disclosed
US-6214883-B1 BIS//N-HYDROXYAMIDINO/PHENOXY OR -THIO/ALKANES REDUCED AFTER ORAL ADMINISTRATION TO THE CORRESPONDING MONO- OR BISAMIDINES THE GEORGIA STATE UNIVERSITY 2001-04-10 US disclosed
US-6025398-A Benzamidoxime prodrugs as antipneumocystic agents THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 2000-02-15 US disclosed
US-5843980-A Benzamidoxime prodrugs as antipneumocystic agents GEORGIA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 1998-12-01 US disclosed
EP-0861071-A1 BENZAMIDOXIME PRODRUGS AS ANTIPNEUMOCYSTIC AGENTS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1998-09-02 EP disclosed
US-5723495-A TREATMENT OF PNEUMONIA THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1998-03-03 US disclosed
WO-1997017949-A1 BENZAMIDOXIME PRODRUGS AS ANTIPNEUMOCYSTIC AGENTS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1997-05-22 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 (5 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 PRSS1 3740/4885PRMT1 26/4885F2 512/4885
US-20050080075-A1 Formulations, conjugates, and combinations of drugs for the treatment of neoplasms ABCB1, SLCO1B3, SLCO1B1 PRSS1 3168/4885PRMT1 2728/4885F2 4176/4885
US-20070099905-A1 Combinations of drugs for the treatment of neoplasms VHL, NRAS, MYC PRSS1 2212/4885PRMT1 2584/4885F2 2085/4885
US-20010044468-A1 Benzamidoxime prodrugs as antipneumocystic agents BHMT, BBOX1, BCHE PRSS1 270/4885PRMT1 500/4885F2 3064/4885
US-20050054708-A1 Combinations of drugs for the treatment of neoplasms TYMP, DPYD, DHFR PRSS1 1458/4885PRMT1 1095/4885F2 3907/4885

“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.