SCHEMBL549191

SCHEMBL549191

c1cc(-c2ccc(-c3ccc(C4=NCCCCN4)cc3)o2)ccc1C1=NCCCCN1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TOP2A P11388 6/20 1.00
TOP2B Q02880 6/20 1.00
ALDH1A1 P00352 1/20 0.69
CYP1A2 P05177 1/20 0.69
HPGD P15428 1/20 0.69
CASP1 P29466 1/20 0.69
CASP7 P55210 1/20 0.69
HSD17B10 Q99714 1/20 0.69
NISCH Q9Y2I1 7/20 0.65
GAA P10253 1/20 0.56
TSHR P16473 1/20 0.56
LMNA P02545 1/20 0.46
RECQL P46063 1/20 0.46

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
Hydrochloric Acid SCHEMBL7734128 0.98 TOP2A (1.00) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL7724230 0.95 TOP2A (1.00) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL549282 0.87 TOP2A (1.00) TOP2ATOP2BALDH1A1CYP1A2HPGD
Hydrochloric Acid SCHEMBL7734250 0.84 TOP2A (0.96) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL13327264 0.81 NISCH (0.81) TOP2ATOP2BNISCHGAATSHR
SCHEMBL8537360 0.81 TOP2A (0.68) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL6751839 0.80 TOP2A (0.66) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL14089880 0.76 NISCH (0.79) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL8537923 0.76 TOP2A (0.67) TOP2ATOP2BALDH1A1CYP1A2HPGD
SCHEMBL5333970 0.73 TOP2A (0.57) TOP2ATOP2BALDH1A1CYP1A2HPGD

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 101 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
EP-1651211-A2 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS Combinatorx, Incorporated (US) 2006-05-03 EP claimed
EP-1545544-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS Combinatorx, Incorporated (US) 2005-06-29 EP claimed
US-20050080075-A1 Formulations, conjugates, and combinations of drugs for the treatment of neoplasms COMBINATORX, INC. 2005-04-14 US claimed
WO-2005020913-A2 FORMULATIONS, CONJUGATES, AND COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2005-03-10 WO 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-2004006842-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 WO claimed
WO-2004006849-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 WO claimed
JP-3098545-B2 2000-10-16 JP claimed
EP-0758453-A1 METHOD OF FLUORESCENT DETECTION OF NUCLEIC ACIDS AND CYTOSKELETON ELEMENTS USING BIS-DICATIONIC ARYL FURANS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1997-02-19 EP claimed
WO-1995030901-A1 METHOD OF FLUORESCENT DETECTION OF NUCLEIC ACIDS AND CYTOSKELETON ELEMENTS USING BIS-DICATIONIC ARYL FURANS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1995-11-16 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
WO-1996040997-A1 METHOD OF FLUORESCENT DETECTION OF NUCLEIC ACIDS AND CYTOSKELETON ELEMENTS USING BIS-DICATIONIC ARYL FURANS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1996-12-19 WO disclosed
WO-1996015126-A1 FURAN DERIVATIVES FOR INHIBITING PNEUMOCYSTIS CARINII PNEUMONIA, GIARDIA LAMBLIA AND CRYPTOSPORIDIUM PARVUM GEORGIA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 1996-05-23 WO disclosed
WO-1995030901-A1 METHOD OF FLUORESCENT DETECTION OF NUCLEIC ACIDS AND CYTOSKELETON ELEMENTS USING BIS-DICATIONIC ARYL FURANS THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL (US) 1995-11-16 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 (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-20050080075-A1 Formulations, conjugates, and combinations of drugs for the treatment of neoplasms ABCB1, SLCO1B3, SLCO1B1 TOP2A 59/4885TOP2B 104/4885ALDH1A1 571/4885
US-20070099905-A1 Combinations of drugs for the treatment of neoplasms VHL, NRAS, MYC TOP2A 63/4885TOP2B 43/4885ALDH1A1 662/4885
US-20050054708-A1 Combinations of drugs for the treatment of neoplasms TYMP, DPYD, DHFR TOP2A 156/4885TOP2B 125/4885ALDH1A1 1543/4885

“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.