SCHEMBL9952299

SCHEMBL9952299

NCc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 4/20 0.59
▸ ALDH1A1 P00352 3/20 0.59
▸ TSHR P16473 2/20 0.59
▸ TDP1 Q9NUW8 2/20 0.59
▸ HPGD P15428 1/20 0.59
▸ ALOX15 P16050 1/20 0.59
▸ HIF1A Q16665 1/20 0.59
▸ TXNRD1 Q16881 1/20 0.59
▸ TXNRD3 Q86VQ6 1/20 0.59
▸ TXNRD2 Q9NNW7 1/20 0.59
▸ MAPK1 P28482 4/20 0.51
▸ PTPN5 P54829 1/20 0.50
▸ MAPT P10636 5/20 0.47
▸ GAA P10253 2/20 0.47
▸ LMNA P02545 2/20 0.47
▸ NPSR1 Q6W5P4 1/20 0.46
▸ RXFP1 Q9HBX9 1/20 0.43
▸ PLK1 P53350 2/20 0.43
▸ POLB P06746 2/20 0.43
▸ KDM4E B2RXH2 1/20 0.43

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
SCHEMBL14676900 0.89 ALDH1A1 (0.55) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL9952874 0.89 CYP3A4 (0.60) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL24118044 0.81 MAPK1 (0.59) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL9015339 0.79 ALDH1A1 (0.82) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL5237815 0.77 ALDH1A1 (0.50) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL6203515 0.76 ALDH1A1 (0.68) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL28252618 0.76 ALDH1A1 (0.52) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL8133952 0.76 CYP3A4 (0.53) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL28211157 0.75 ALDH1A1 (0.70) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL469615 0.75 MEN1 (0.59) CYP3A4ALDH1A1TSHRTDP1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3006429-B1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF SUMITOMO CHEMICAL CO (JP) 2019-02-06 — — EP disclosed
EP-2655337-B1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF SUMITOMO CHEMICAL CO (JP) 2016-11-23 — — EP disclosed
CN-103261170-B Fused heterocyclic compounds and their use for pest control 住友化学株式会社 2016-08-24 — — CN disclosed
EP-3006429-A1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF SUMITOMO CHEMICAL CO., LTD. (JP) 2016-04-13 — — EP disclosed
US-9278983-B2 Fused heterocyclic compound and use thereof for pest control SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2016-03-08 — — US disclosed
US-20140364444-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF FOR PEST CONTROL SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2014-12-11 — — US disclosed
US-8853238-B2 Fused heterocyclic compound and use thereof for pest control SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2014-10-07 — — US disclosed
US-20140018373-A1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2014-01-16 — — US disclosed
EP-2655337-A1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF Sumitomo Chemical Company Limited (JP) 2013-10-30 — — EP disclosed
WO-2012086848-A1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2012-06-28 — — 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 (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-20140018373-A1 FUSED HETEROCYCLIC COMPOUND AND USE FOR PEST CONTROL THEREOF NR4A1, NR2C2, NR0B1 CYP3A4 1014/4885ALDH1A1 3178/4885TSHR 180/4885
US-20140364444-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF FOR PEST CONTROL NR4A1, NR2C2, NR0B1 CYP3A4 906/4885ALDH1A1 3047/4885TSHR 216/4885

“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.

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