SCHEMBL3598751

SCHEMBL3598751

O=C1COc2c(cccc2[N+](=O)[O-])N1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 1/20 0.45
ALDH1A1 P00352 1/20 0.43
SMYD3 Q9H7B4 1/20 0.41
POLB P06746 2/20 0.41
TDP1 Q9NUW8 2/20 0.39
HTR1A P08908 1/20 0.38
DRD2 P14416 1/20 0.38
GPR35 Q9HC97 1/20 0.38
S100A4 P26447 1/20 0.38
TDP2 O95551 1/20 0.38
CASP7 P55210 1/20 0.38
CASP9 P55211 1/20 0.38
CASP6 P55212 1/20 0.38
CASP8 Q14790 1/20 0.38
MAPT P10636 1/20 0.37
RECQL P46063 1/20 0.37
KMT2A Q03164 1/20 0.37
MCL1 Q07820 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37
RPS6KA5 O75582 1/20 0.37

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
SCHEMBL16131488 0.81 GSK3B (0.41) RAB9AALDH1A1POLBTDP1MAPT
SCHEMBL8307606 0.79 MMP12 (0.41) RAB9AALDH1A1POLBTDP1MAPT
SCHEMBL31170719 0.77 IL4I1 (0.45) ALDH1A1SMYD3HTR1ADRD2GSK3B
SCHEMBL4261663 0.77 IL4I1 (0.45) ALDH1A1SMYD3HTR1ADRD2GSK3B
SCHEMBL31731496 0.76 PGR (0.37) RAB9AALDH1A1POLBMAPT
SCHEMBL252672 0.76 PGR (0.37) RAB9AALDH1A1POLBMAPT
SCHEMBL1137413 0.75 ALDH1A1 (0.47) RAB9AALDH1A1POLBTDP1GPR35
SCHEMBL30417452 0.75 ALDH1A1 (0.47) RAB9AALDH1A1POLBTDP1GPR35
SCHEMBL3590076 0.75 SMYD3 (0.46) ALDH1A1SMYD3HTR1ADRD2KMT2A
SCHEMBL5262875 0.74 XDH (0.41) RAB9AALDH1A1POLBMAPTGSK3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2687507-B1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND TAISHO PHARMACEUTICAL CO LTD (JP) 2016-03-09 EP disclosed
EP-2687507-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND Taisho Pharmaceutical Co., Ltd. (JP) 2014-01-22 EP disclosed
US-20140005382-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND TAISHO PHARMACEUTICAL CO., LTD. (JP) 2014-01-02 US disclosed
US-20100016285-A1 HETEROCYCLIDENE-N-(ARYL) ACETAMIDE DERIVATIVE MOCHIDA PHARMACEUTICAL CO., LTD. (JP) 2010-01-21 US disclosed
EP-2128157-A1 HETEROCYCLIDENE-N-(ARYL)ACETAMIDE DERIVATIVE MOCHIDA PHARMACEUTICAL CO., LTD. (JP) 2009-12-02 EP 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-20140005382-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND LCAT, ACAT2, SOAT2 RAB9A 3123/4885ALDH1A1 1900/4885SMYD3 1297/4885
US-20100016285-A1 HETEROCYCLIDENE-N-(ARYL) ACETAMIDE DERIVATIVE CCNY, CCND3, NSD3 RAB9A 2599/4885ALDH1A1 1904/4885SMYD3 236/4885

“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.