SCHEMBL20138697

SCHEMBL20138697

CC(C)n1nc(Br)nc1Oc1cccc(C(F)(F)F)c1F

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 2/20 0.36
ULK1 O75385 1/20 0.34
MPL P40238 3/20 0.33
CHEK2 O96017 1/20 0.32
NR1H2 P55055 3/20 0.32
NR1H3 Q13133 3/20 0.32
HSD11B1 P28845 3/20 0.32
P2RX7 Q99572 2/20 0.31
CRHR1 P34998 1/20 0.31
MAP2K1 Q02750 1/20 0.30
PDE1A P54750 1/20 0.30
PDE1B Q01064 1/20 0.30
PDE1C Q14123 1/20 0.30
ADRA2A P08913 1/20 0.30
ADRA2B P18089 1/20 0.30
ADRA2C P18825 1/20 0.30

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
SCHEMBL20138666 0.85 TRPA1 (0.35) PDE1APDE1BPDE1C
SCHEMBL28738620 0.83 ESR1 (0.35) ESR1NR1H2NR1H3HSD11B1CRHR1
SCHEMBL20138712 0.82 HTR1A (0.36) PDE1APDE1BPDE1C
SCHEMBL20142975 0.79 MAPT (0.39) ESR1PDE1APDE1BPDE1C
SCHEMBL20159209 0.79 HSD11B1 (0.35) HSD11B1PDE1APDE1BPDE1C
SCHEMBL20138658 0.78 HTR1A (0.32) PDE1APDE1BPDE1C
SCHEMBL20159252 0.76 EPAS1 (0.37) HSD11B1PDE1APDE1BPDE1C
SCHEMBL20142968 0.76 HTR1A (0.38) MPLCHEK2
SCHEMBL20159274 0.76 HTR2A (0.37) MPL
SCHEMBL20138676 0.75 ESR1 (0.30) ESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-109790149-B Phenoxytriazoles 豪夫迈·罗氏有限公司 2022-05-17 CN disclosed
US-11319314-B2 Phenoxytriazoles HOFFMANN-LA ROCHE INC. (US) 2022-05-03 US disclosed
US-11319314-B2 Phenoxytriazoles HOFFMANN-LA ROCHE INC. (US) 2022-05-03 US disclosed
US-20210309653-A1 PHENOXYTRIAZOLES HOFFMANN-LA ROCHE INC. (US) 2021-10-07 US disclosed
US-20210309653-A1 PHENOXYTRIAZOLES HOFFMANN-LA ROCHE INC. (US) 2021-10-07 US disclosed
EP-3538516-B1 PHENOXYTRIAZOLES HOFFMANN LA ROCHE (CH) 2021-06-16 EP disclosed
EP-3538516-B1 PHENOXYTRIAZOLES HOFFMANN LA ROCHE (CH) 2021-06-16 EP disclosed
EP-3538516-A1 PHENOXYTRIAZOLES F. Hoffmann-La Roche AG (CH) 2019-09-18 EP disclosed
WO-2018087018-A1 PHENOXYTRIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2018-05-17 WO disclosed
WO-2018087018-A1 PHENOXYTRIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2018-05-17 WO 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-20210309653-A1 PHENOXYTRIAZOLES HTT, PSEN1, APP ESR1 4460/4885ULK1 2827/4885MPL 3691/4885
US-11319314-B2 Phenoxytriazoles HTT, APP, PSEN1 ESR1 4160/4885ULK1 2489/4885MPL 2772/4885

“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.