SCHEMBL4926322

SCHEMBL4926322

CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.52
MEN1 O00255 2/20 0.52
HTT P42858 2/20 0.52
SMN1; SMN2 Q16637 2/20 0.52
GALR3 O60755 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.52
ALDH1A1 P00352 6/20 0.50
GPR35 Q9HC97 6/20 0.50
TDP1 Q9NUW8 3/20 0.48
HPGD P15428 2/20 0.48
MAPK1 P28482 2/20 0.48
HIF1A Q16665 2/20 0.48
MAPT P10636 2/20 0.48
KDM4E B2RXH2 1/20 0.48
TTR P02766 1/20 0.48
CYP1A2 P05177 1/20 0.48
CYP2C9 P11712 1/20 0.48
ALOX15 P16050 1/20 0.48
ALOX12 P18054 1/20 0.48
RECQL P46063 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
SCHEMBL13617326 0.87 GPR35 (0.59) KMT2AMEN1HTTSMN1; SMN2GALR3
SCHEMBL13616905 0.82 CA1 (0.49) KMT2AMEN1HTTSMN1; SMN2GALR3
SCHEMBL3077511 0.81 ALDH1A1 (0.62) KMT2AMEN1HTTSMN1; SMN2GALR3
SCHEMBL9642841 0.80 ALDH1A1 (0.44) KMT2AMEN1HTTSMN1; SMN2GALR3
SCHEMBL9761462 0.80 CYP19A1 (0.52) KMT2AMEN1HTTSMN1; SMN2ALDH1A1
SCHEMBL11223647 0.76 VCAM1 (0.59) KMT2AGPR35HPGDMAPTCYP1A2
SCHEMBL10709158 0.76 CASP6 (0.55) KMT2AMEN1ALDH1A1MAPTTSHR
SCHEMBL18286925 0.76 TDP1 (0.58) KMT2AMEN1HTTSMN1; SMN2L3MBTL1
SCHEMBL9761868 0.75 ALDH1A1 (0.46) KMT2AMEN1HTTSMN1; SMN2ALDH1A1
Dinoterb SCHEMBL8535102 0.75 KMT2A (0.79) KMT2AMEN1HTTSMN1; SMN2GALR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1679521-A Use of substituting nitrobenzene derivative in products preparation MEN TEWA (CN) 2005-10-12 CN claimed
CN-1193746-C Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses NEN TEWA (CN) 2005-03-23 CN claimed
CN-1294911-A Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses MEN TEWA (CN) 2001-05-16 CN claimed
WO-1998056337-A1 MALODOR REDUCING COMPOSITION CONTAINING AMBER AND MUSK MATERIALS THE PROCTER & GAMBLE COMPANY (US) 1998-12-17 WO claimed
US-20180170846-A1 RESORCINOL DERIVATIVES SUTTER WEST BAY HOSPITALS 2018-06-21 US disclosed
US-9809521-B2 Cannabidinoid derivatives SUTTER WEST BAY HOSPITALS (US) 2017-11-07 US disclosed
US-20160376211-A1 CANNABIDINOID DERIVATIVES SUTTER WEST BAY HOSPITALS 2016-12-29 US disclosed
US-9254272-B2 Resorcinol derivatives SUTTER WEST BAY HOSPITALS (US) 2016-02-09 US disclosed
US-20130209483-A1 CANNABIDINOID DERIVATIVES SUTTER WEST BAY HOSPITALS (US) 2013-08-15 US disclosed
US-20080227869-A1 Substituted nitrobenzene derivatives as pharmaceutical and other uses thereof MEN TEWA 2008-09-18 US disclosed
EP-1232748-B1 USE OF SUBSTITUTED NITROBENZENE DERIVATIVES FOR THE TREATMENT OF DISEASES CAUSED BY BACTERIA, FUNGI AND VIRUSES MEN TEWA (CN) 2006-05-03 EP disclosed
US-20050228055-A1 Substituted nitrobenzene derivatives as pharmaceutical and other uses athereof MEN TEWA 2005-10-13 US disclosed
CN-1679521-A Use of substituting nitrobenzene derivative in products preparation MEN TEWA (CN) 2005-10-12 CN disclosed
CN-1193746-C Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses NEN TEWA (CN) 2005-03-23 CN disclosed
EP-1232748-A1 SUBSTITUTED NITROBENZENE DERIVATIVES AS MEDICINES AND OTHER USEFUL USES THEREOF Men, Tewa (CN) 2002-08-21 EP disclosed
CN-1294911-A Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses MEN TEWA (CN) 2001-05-16 CN 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-20080227869-A1 Substituted nitrobenzene derivatives as pharmaceutical and other uses thereof NOS3, NOS1, PTGS1 KMT2A 2939/4885MEN1 2911/4885HTT 2875/4885
US-20050228055-A1 Substituted nitrobenzene derivatives as pharmaceutical and other uses athereof APOB, NDUFB1, CYP2F1 KMT2A 2654/4885MEN1 2236/4885HTT 1338/4885
US-20130209483-A1 CANNABIDINOID DERIVATIVES CNR2, CNR1, GPR18 KMT2A 1515/4885MEN1 2009/4885HTT 2202/4885
US-20160376211-A1 CANNABIDINOID DERIVATIVES CNR2, CNR1, GPR18 KMT2A 1515/4885MEN1 2009/4885HTT 2202/4885
US-20180170846-A1 RESORCINOL DERIVATIVES CNR1, CNR2, RCOR1 KMT2A 1760/4885MEN1 2269/4885HTT 1733/4885

“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.