Sugi Predict

Sugi Predict / Compounds / SCHEMBL21995977

SCHEMBL21995977

SCHEMBL21995977

FC(F)c1ccc(Cl)c(N=C(c2ccccc2)c2ccccc2)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ESR1 P03372 4/20 0.45
▸ ESR2 Q92731 4/20 0.45
▸ NPFFR1 Q9GZQ6 1/20 0.38
▸ NPFFR2 Q9Y5X5 1/20 0.38
▸ TRPV4 Q9HBA0 1/20 0.35
▸ GAA P10253 1/20 0.34
▸ CYP1A2 P05177 2/20 0.33
▸ CYP2C9 P11712 2/20 0.33
▸ CYP2C19 P33261 2/20 0.33
▸ ALDH1A1 P00352 2/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ HTR3E A5X5Y0 1/20 0.33

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
SCHEMBL16229879 0.76 ESR1 (0.49) ESR1ESR2NPFFR1NPFFR2GAA
SCHEMBL6547698 0.74 ESR1 (0.75) ESR1ESR2NPFFR1NPFFR2GAA
SCHEMBL16229878 0.73 ESR1 (0.46) ESR1ESR2NPFFR1NPFFR2GAA
SCHEMBL27191769 0.72 SLC22A12 (0.34) GAAKIF11
SCHEMBL30702054 0.72 SLC22A12 (0.34) GAAKIF11
SCHEMBL31599917 0.69 PLAU (0.40) ESR1ESR2GAAKMT2AMEN1
SCHEMBL22852395 0.66 ESR2 (0.50) ESR1ESR2CYP2C9ALDH1A1KMT2A
SCHEMBL23540686 0.66 ESR1 (0.39) ESR1ESR2KMT2AMEN1HTR3E
SCHEMBL30042841 0.66 ESR1 (0.39) ESR1ESR2KMT2AMEN1HTR3E
SCHEMBL23758436 0.66 GAA (0.44) ESR1ESR2NPFFR1NPFFR2GAA

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-20230054411-A1 7-, 8-, and 10-SUBSTITUTED AMINO TRIAZOLO QUINAZOLINE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE MERCK SHARP & DOHME CORP. (US) 2023-02-23 — — US disclosed
EP-3887377-A1 7-, 8-, AND 10-SUBSTITUTED AMINO TRIAZOLO QUINAZOLINE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE Merck Sharp & Dohme Corp. (US) 2021-10-06 — — EP disclosed
CN-113166158-A 7-, 8-and 10-substituted aminotriazoloquinazoline derivatives as adenosine receptor antagonists, pharmaceutical compositions and uses thereof 默沙东公司 2021-07-23 — — CN disclosed
WO-2020112706-A1 7-, 8-, and 10-SUBSTITUTED AMINO TRIAZOLO QUINAZOLINE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE MERCK SHARP & DOHME CORP. (US) 2020-06-04 — — 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 (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-20230054411-A1 7-, 8-, and 10-SUBSTITUTED AMINO TRIAZOLO QUINAZOLINE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE ADORA2A, ADORA2B, ADORA3 ESR1 1136/4885ESR2 1052/4885NPFFR1 622/4885

“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.