SCHEMBL2117370

SCHEMBL2117370

COc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(OC)cc2)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 1.00
MAPT P10636 5/20 1.00
HPGD P15428 4/20 1.00
MAPK1 P28482 4/20 1.00
HTT P42858 4/20 1.00
LMNA P02545 4/20 1.00
SMN1; SMN2 Q16637 3/20 1.00
TP53 P04637 3/20 1.00
HSD17B10 Q99714 3/20 1.00
PTPN7 P35236 2/20 1.00
RAB9A P51151 4/20 0.71
NPC1 O15118 2/20 0.71
HSP90AA1 P07900 2/20 0.71
MITF O75030 1/20 0.71
CATSPER1 Q8NEC5 2/20 0.66
KMT2A Q03164 2/20 0.46
NPSR1 Q6W5P4 2/20 0.46
KDM4E B2RXH2 1/20 0.46
DUSP3 P51452 1/20 0.46
PTPN22 Q9Y2R2 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
SCHEMBL11605100 0.79 NPC1 (0.71) ALDH1A1MAPTHPGDMAPK1HTT
SCHEMBL14948955 0.78 CATSPER1 (0.82) ALDH1A1MAPTHPGDMAPK1HTT
SCHEMBL12378791 0.76 LMNA (0.60) ALDH1A1MAPTHPGDMAPK1HTT
SCHEMBL8251473 0.73 MAPT (0.62) ALDH1A1MAPTHPGDMAPK1HTT
SCHEMBL13825277 0.71 MAPT (0.55) ALDH1A1MAPTHPGDMAPK1HTT
SCHEMBL9418310 0.71 RXFP1 (0.79) ALDH1A1MAPTHPGDMAPK1LMNA
SCHEMBL51509 0.71 RXFP1 (0.79) ALDH1A1MAPTHPGDMAPK1LMNA
SCHEMBL8372387 0.70 ALDH1A1 (0.58) ALDH1A1MAPTHPGDMAPK1HTT
SCHEMBL20931096 0.68 CES2 (0.68) MAPTHPGDMAPK1LMNARAB9A
Ethyne SCHEMBL8195983 0.67 RXFP1 (0.73) ALDH1A1MAPTHPGDMAPK1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090105240-A1 Methods for treating leukemia and myelodysplastic syndrome, and methods for identifying agents for treating same SANFORD-BURNHAM MEDICAL RESEARCH INSTITUTE 2009-04-23 US claimed
US-11129835-B2 Methods and compositions for the inhibition of PIN1 BETH ISRAEL DEACONESS MEDICAL CENTER, INC. (US) 2021-09-28 US disclosed
US-20200093832-A1 METHODS AND COMPOSITIONS FOR THE INHIBITION OF PIN1 BETH ISRAEL DEACONESS MEDICAL CENTER, INC. 2020-03-26 US disclosed
US-20180153934-A1 ARSENIC TRIOXIDE FOR TREATMENT OF PIN1-ASSOCIATED DISORDERS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2018-06-07 US disclosed
US-20170304310-A1 METHODS AND COMPOSITIONS FOR THE INHIBITION OF PIN1 NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-10-26 US disclosed
US-9730941-B2 Methods and compositions for the inhibition of Pin1 BETH ISRAEL DEACONESS MEDICAL CENTER, INC. (US) 2017-08-15 US disclosed
US-9091692-B2 Fluorescent dye SHINICHIRO ISOBE (JP) 2015-07-28 US disclosed
US-20150133442-A1 METHODS AND COMPOSITIONS FOR THE INHIBITION OF PIN1 NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-05-14 US disclosed
US-20140206872-A1 FLUORESCENT DYE SHINICHIRO ISOBE (JP) 2014-07-24 US disclosed
US-20120308792-A1 RED FLUORESCENCE CONVERSION COMPOSITION AND RED FLUORESCENCE CONVERSION FILM SHARP CORPORATION (JP) 2012-12-06 US disclosed
US-8304259-B2 Labeling dye for detecting biomolecule, labeling kit, and method for detecting biomolecule Isobe, Shinichiro (JP) 2012-11-06 US disclosed
US-20120095032-A1 METHODS FOR TREATING LEUKEMIA AND MYELODYSPLASTIC SYNDROME, AND METHODS FOR IDENTIFYING AGENTS FOR TREATING SAME SANFORD-BURNHAM MEDICAL RESEARCH INSTITUTE 2012-04-19 US disclosed
US-20120095032-A1 METHODS FOR TREATING LEUKEMIA AND MYELODYSPLASTIC SYNDROME, AND METHODS FOR IDENTIFYING AGENTS FOR TREATING SAME SANFORD-BURNHAM MEDICAL RESEARCH INSTITUTE 2012-04-19 US disclosed
US-20110195408-A1 Labeling Dye for Detecting Biomolecule, Labeling Kit, and Method for Detecting Biomolecule ISOBE, SHINICHIRO (JP) 2011-08-11 US disclosed
US-7662555-B2 Method for detecting biomolecule, labeling dye used therefore, and labeling kit ISOBE SHINICHIRO 2010-02-16 US disclosed
US-20090105240-A1 Methods for treating leukemia and myelodysplastic syndrome, and methods for identifying agents for treating same SANFORD-BURNHAM MEDICAL RESEARCH INSTITUTE 2009-04-23 US disclosed
US-20090105240-A1 Methods for treating leukemia and myelodysplastic syndrome, and methods for identifying agents for treating same SANFORD-BURNHAM MEDICAL RESEARCH INSTITUTE 2009-04-23 US disclosed
US-20070154890-A1 Method for detecting biomolecule, labeling dye used therefore, and labeling kit ISOBE SHINICHIRO 2007-07-05 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 (10 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-20110195408-A1 Labeling Dye for Detecting Biomolecule, Labeling Kit, and Method for Detecting Biomolecule EPCAM, MB, MKI67 ALDH1A1 452/4885MAPT 3120/4885HPGD 2708/4885
US-20090105240-A1 Methods for treating leukemia and myelodysplastic syndrome, and methods for identifying agents for treating same MCL1, AS3MT, MYADM ALDH1A1 210/4885MAPT 4723/4885HPGD 547/4885
US-20070154890-A1 Method for detecting biomolecule, labeling dye used therefore, and labeling kit EPCAM, MB, NEFM ALDH1A1 855/4885MAPT 2096/4885HPGD 3179/4885
US-20200093832-A1 METHODS AND COMPOSITIONS FOR THE INHIBITION OF PIN1 PIN1, FKBP1A, FKBP2 ALDH1A1 4586/4885MAPT 143/4885HPGD 3085/4885
US-20180153934-A1 ARSENIC TRIOXIDE FOR TREATMENT OF PIN1-ASSOCIATED DISORDERS PIN1, AS3MT, PML ALDH1A1 2657/4885MAPT 1149/4885HPGD 2497/4885
US-20140206872-A1 FLUORESCENT DYE MB, NCL, NEFM ALDH1A1 3240/4885MAPT 858/4885HPGD 2042/4885
US-20150133442-A1 METHODS AND COMPOSITIONS FOR THE INHIBITION OF PIN1 PIN1, FKBP1A, FKBP2 ALDH1A1 4586/4885MAPT 143/4885HPGD 3085/4885
US-20170304310-A1 METHODS AND COMPOSITIONS FOR THE INHIBITION OF PIN1 PIN1, FKBP1A, FKBP2 ALDH1A1 4586/4885MAPT 143/4885HPGD 3085/4885
US-20120095032-A1 METHODS FOR TREATING LEUKEMIA AND MYELODYSPLASTIC SYNDROME, AND METHODS FOR IDENTIFYING AGENTS FOR TREATING SAME MCL1, AS3MT, MYADM ALDH1A1 210/4885MAPT 4723/4885HPGD 547/4885
US-11129835-B2 Methods and compositions for the inhibition of PIN1 PIN1, FKBP1A, FKBP2 ALDH1A1 4586/4885MAPT 143/4885HPGD 3085/4885

“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.