SCHEMBL12435446

SCHEMBL12435446

O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.62

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
P2RX1 P51575 5/20 0.57
TMPRSS4 Q9NRS4 1/20 0.57
MAPT P10636 4/20 0.50
RAB9A P51151 3/20 0.50
NPC1 O15118 2/20 0.50
NPSR1 Q6W5P4 2/20 0.50
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
LMNA P02545 1/20 0.49
GAA P10253 2/20 0.48
KIF11 P52732 1/20 0.48
ATM Q13315 1/20 0.46
P2RX4 Q99571 1/20 0.46
P2RX7 Q99572 1/20 0.46
MGLL Q99685 2/20 0.46
MAPK1 P28482 1/20 0.46
MYOC Q99972 1/20 0.46
RXFP1 Q9HBX9 1/20 0.44

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
SCHEMBL12435452 0.92 P2RX1 (0.49) P2RX1TMPRSS4MAPTRAB9ANPC1
SCHEMBL12435451 0.92 SLC13A3 (0.52) P2RX1TMPRSS4MAPTRAB9ANPC1
SCHEMBL12586249 0.92 P2RX1 (0.49) P2RX1TMPRSS4MAPTRAB9ANPC1
SCHEMBL8533351 0.89 MAPT (0.64) MAPTRAB9ANPSR1MEN1KMT2A
SCHEMBL10308069 0.88 ABCG2 (0.54) MAPTRAB9ANPC1NPSR1MEN1
SCHEMBL3573967 0.81 MAPT (0.66) MAPTRAB9ANPC1NPSR1MEN1
SCHEMBL18039551 0.81 ENPP2 (0.46) P2RX1TMPRSS4MAPTRAB9ANPC1
SCHEMBL2652670 0.80 P2RX1 (0.60) P2RX1MAPTMEN1KMT2AGAA
SCHEMBL3630807 0.80 MAPT (0.46) MAPTRAB9ANPC1NPSR1MEN1
SCHEMBL12435462 0.80 GAA (0.51) MAPTRAB9ANPC1NPSR1MEN1

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-RE49686-E1 Nitrogen-containing heterocyclic compound and use of same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-10-10 US disclosed
US-RE49686-E1 Nitrogen-containing heterocyclic compound and use of same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-10-10 US disclosed
US-RE48334-E1 Nitrogen-containing heterocyclic compound and use of same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2020-12-01 US disclosed
US-20110178060-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUND AND USE OF SAME TAKEDA PHARMACEUTICAL COMPANY LIMITED 2011-07-21 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-20110178060-A1 NITROGEN-CONTAINING HETEROCYCLIC COMPOUND AND USE OF SAME NTSR2, BDKRB1, AVPR1B P2RX1 1137/4885TMPRSS4 1794/4885MAPT 2535/4885

“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.