SCHEMBL4603989

SCHEMBL4603989

O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CES1 P23141 3/20 1.00
CES2 O00748 2/20 0.83
CA1 P00915 2/20 0.71
CA2 P00918 2/20 0.71
TDP1 Q9NUW8 2/20 0.71
MAPK1 P28482 2/20 0.68
ALDH1A1 P00352 2/20 0.68
TSHR P16473 1/20 0.68
SRD5A2 P31213 1/20 0.63
GSK3B P49841 1/20 0.61
LMNA P02545 1/20 0.61
GAA P10253 1/20 0.61
L3MBTL1 Q9Y468 1/20 0.59
POLB P06746 2/20 0.57
MEN1 O00255 2/20 0.55
KMT2A Q03164 2/20 0.55
MAPT P10636 1/20 0.53

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
SCHEMBL1370034 0.91 CES1 (1.00) CES1CES2CA1CA2TDP1
SCHEMBL2099160 0.89 CES1 (0.79) CES1CES2CA1CA2TDP1
Benzil SCHEMBL27888964 0.89 CES1 (0.96) CES1CES2CA1CA2TDP1
SCHEMBL15180824 0.89 CES1 (0.79) CES1CES2CA1CA2TDP1
SCHEMBL25250240 0.87 CES1 (0.76) CES1CES2CA1CA2TDP1
SCHEMBL5200354 0.87 CES1 (0.76) CES1CES2CA1CA2TDP1
SCHEMBL9486193 0.87 CES1 (0.76) CES1CES2CA1CA2TDP1
SCHEMBL10517630 0.87 CES1 (0.76) CES1CES2CA1CA2TDP1
Cyanide SCHEMBL10981240 0.86 CES1 (0.89) CES1CES2CA1CA2TDP1
SCHEMBL975118 0.85 SRD5A2 (0.83) CES1CES2CA1CA2TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-105884833-B Preparation method and antitumor activity of novel ruthenium complex containing 4, 4 '-dibromo-2, 2' -bipyridyl 江南大学 2020-05-08 CN claimed
JP-63213525-A None JP disclosed
CN-119613344-A High-efficiency photoinitiator, photosensitive composition and application 武汉尚赛光电科技有限公司 2025-03-14 CN disclosed
US-11999700-B1 [4,4-bis(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid as an antimicrobial compound King Faisal University (SA) 2024-06-04 US disclosed
CN-117126043-A Method for synthesizing benzil or derivative thereof by green oxidation of benzoin or derivative thereof 常州大学 2023-11-28 CN disclosed
CN-105884833-B Preparation method and antitumor activity of novel ruthenium complex containing 4, 4 '-dibromo-2, 2' -bipyridyl 江南大学 2020-05-08 CN disclosed
CN-105884835-A Preparation method and antineoplastic activity of novel Ru(II) complex containing 4-nitrobenzene 江南大学 2016-08-24 CN disclosed
US-20130123514-A1 CARBOCATALYSTS FOR CHEMICAL TRANSFORMATIONS GRAPHEA, INC. (US) 2013-05-16 US disclosed
US-20130123514-A1 CARBOCATALYSTS FOR CHEMICAL TRANSFORMATIONS GRAPHEA, INC. (US) 2013-05-16 US disclosed
US-20110266945-A1 DISPLAY ELEMENT KONICA MINOLTA HOLDINGS, INC. (JP) 2011-11-03 US disclosed
WO-2002083064-A2 A METHOD OF TREATING CANCER MERCK & CO., INC. (US) 2002-10-24 WO disclosed
WO-2002083138-A1 INHIBITORS OF AKT ACTIVITY MERCK & CO., INC. (US) 2002-10-24 WO disclosed
EP-0739359-B1 FREE RADICAL POLYMERISATION PROCESS AVECIA LTD (GB) 2000-03-22 EP disclosed
US-5770665-A MOLECULAR WEIGHT CONTROL ZENECA LIMITED (GB) 1998-06-23 US disclosed
EP-0739359-A1 FREE RADICAL POLYMERISATION PROCESS ZENECA LIMITED (GB) 1996-10-30 EP disclosed
WO-1995017435-A1 FREE RADICAL POLYMERISATION PROCESS ZENECA LIMITED (GB) 1995-06-29 WO disclosed
EP-0304174-A2 Bismaleimide compositions IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1989-02-22 EP disclosed
EP-0090493-B1 PHOTOPOLYMERISABLE COMPOSITIONS IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1989-02-08 EP disclosed
JP-S63213525-A PRODUCTION OF POLYAMIDE RESIN HITACHI CHEM CO LTD 1988-09-06 JP disclosed
US-4602076-A UNSATURATED MONOMER, KETONE, PEROXIDE IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1986-07-22 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 (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-11999700-B1 [4,4-bis(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid as an antimicrobial compound NANP, DPP4, NAAA CES1 2859/4885CES2 3286/4885CA1 2806/4885
US-20130123514-A1 CARBOCATALYSTS FOR CHEMICAL TRANSFORMATIONS TDO2, VIM, COMT CES1 4294/4885CES2 2443/4885CA1 114/4885

“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.