SCHEMBL3748859

SCHEMBL3748859

COc1cc(C)c([N+](=O)[O-])cn1.Cc1cc(N2CCCC2)ncc1[N+](=O)[O-]

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.63
MAPT P10636 6/20 0.63
CYP2C19 P33261 3/20 0.63
CYP1A2 P05177 2/20 0.63
CYP2C9 P11712 2/20 0.63
HPGD P15428 1/20 0.45
LMNA P02545 2/20 0.43
ALOX12 P18054 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
MAPK1 P28482 3/20 0.41
HTT P42858 1/20 0.41
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
POLB P06746 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ERN1 O75460 1/20 0.39
CNR2 P34972 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.37
NPC1 O15118 1/20 0.37
RAB9A P51151 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
SCHEMBL3665818 0.89 MAPT (0.76) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL30954839 0.87 ALDH1A1 (0.76) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL1559236 0.84 NNMT (0.47) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL1099756 0.80 ALDH1A1 (0.58) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL31167758 0.79 ALDH1A1 (0.57) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL14938605 0.79 MAPT (0.72) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL28471533 0.78 ALDH1A1 (0.71) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL22652046 0.78 ALDH1A1 (1.00) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL16178366 0.74 ALDH1A1 (0.66) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9
SCHEMBL16178365 0.74 ALDH1A1 (0.66) ALDH1A1MAPTCYP2C19CYP1A2CYP2C9

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 4 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-20100298287-A1 TRICYCLIC COMPOUNDS HAVING CORTICOTROPIN-RELEASING FACTOR ANTAGONISTIC ACTIVITY AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CRH, CRHR1, CRHR2 ALDH1A1 4352/4885MAPT 4194/4885CYP2C19 483/4885

“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.