SCHEMBL3754753

SCHEMBL3754753

O=C(O)NCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.48
ALDH1A1 P00352 5/20 0.48
KMT2A Q03164 2/20 0.48
MEN1 O00255 1/20 0.48
PKM P14618 1/20 0.48
GPR35 Q9HC97 1/20 0.47
NPC1 O15118 2/20 0.46
RAB9A P51151 2/20 0.46
HPGD P15428 2/20 0.46
L3MBTL1 Q9Y468 3/20 0.45
TDP1 Q9NUW8 2/20 0.45
TSHR P16473 1/20 0.45
MAPK1 P28482 2/20 0.45
GAA P10253 3/20 0.44
CDK2 P24941 1/20 0.44
LMNA P02545 2/20 0.44
ATM Q13315 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.43
NPSR1 Q6W5P4 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
SCHEMBL3764898 0.91 ALDH1A1 (0.51) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL2977328 0.83 RAB9A (0.65) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL2977331 0.83 RAB9A (0.65) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL3670486 0.82 MAPT (0.65) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL22499506 0.81 MAPT (0.46) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL3669432 0.80 RAB9A (0.57) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL3948505 0.78 MAPT (0.51) MAPTALDH1A1KMT2AMEN1GPR35
SCHEMBL3664450 0.77 GPR35 (0.50) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL3666821 0.76 GPR35 (0.48) MAPTALDH1A1KMT2AMEN1PKM
SCHEMBL1949229 0.76 ALDH1A1 (0.48) MAPTALDH1A1KMT2AMEN1PKM

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 MAPT 4205/4885ALDH1A1 2741/4885KMT2A 1335/4885
US-20100298287-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CRH, CRHR1, CRHR2 MAPT 4194/4885ALDH1A1 4352/4885KMT2A 2136/4885

“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.