SCHEMBL3754645

SCHEMBL3754645

O=C1Nc2c(ccc(Cl)c2[N+](=O)[O-])C1=O

nearest known ligand 0.59

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CES1 P23141 12/20 0.59
DAO P14920 2/20 0.50
NSD2 O96028 1/20 0.50
BCHE P06276 1/20 0.50
SIRT2 Q8IXJ6 1/20 0.44
DNMT1 P26358 1/20 0.42
CAPN9 O14815 1/20 0.41
CASP3 P42574 1/20 0.41
CYP3A4 P08684 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
TSHR P16473 2/20 0.36
ALDH1A1 P00352 1/20 0.36
LIG1 P18858 1/20 0.36
TGM2 P21980 1/20 0.35

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
SCHEMBL13058018 0.80 ALDH1A1 (0.50) CES1DAONSD2BCHECAPN9
SCHEMBL29689350 0.80 CES1 (0.42) CES1DAONSD2BCHEDNMT1
SCHEMBL8872178 0.79 TSHR (0.52) CES1DAONSD2BCHESIRT2
SCHEMBL3736369 0.78 L3MBTL1 (0.50) CES1DAONSD2BCHECAPN9
SCHEMBL1248801 0.74 CES1 (1.00) CES1DAONSD2BCHESIRT2
SCHEMBL14358786 0.72 CES1 (0.67) CES1DAONSD2BCHESIRT2
SCHEMBL951629 0.72 CES1 (1.00) CES1DAONSD2BCHESIRT2
SCHEMBL30441928 0.72 CES1 (0.67) CES1DAONSD2BCHESIRT2
SCHEMBL7514813 0.71 ALDH1A1 (0.56) CYP3A4TDP1TSHRALDH1A1
SCHEMBL29702010 0.71 ALDH1A1 (0.56) CYP3A4TDP1TSHRALDH1A1

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
US-8901141-B2 Tricyclic compounds having corticotropin-releasing factor antagonistic activity and pharmaceutical compositions containing them TAKEDA PHARMACEUTICAL COMPANY, LIMITED (JP) 2014-12-02 US disclosed
EP-2240485-B1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM TAKEDA PHARMACEUTICAL (JP) 2014-10-15 EP disclosed
US-8785460-B2 Tricyclic compounds and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-07-22 US disclosed
US-20100298287-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-11-25 US disclosed
US-20090186879-A1 TRICYCLIC COMPOUNDS AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-07-23 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-20090186879-A1 TRICYCLIC COMPOUNDS AND USE THEREOF CRHR1, CRHR2, HCRTR1 CES1 1178/4885DAO 742/4885NSD2 2339/4885
US-20100298287-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CRH, CRHR1, CRHR2 CES1 1623/4885DAO 1339/4885NSD2 3100/4885

“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.