Sugi Predict

Sugi Predict / Compounds / SCHEMBL23970388

SCHEMBL23970388

SCHEMBL23970388

CNc1c(OC(F)(F)F)cc(C(=O)OC)cc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 1/20 0.45
▸ VCAM1 P19320 1/20 0.43
▸ HPGD P15428 2/20 0.43
▸ ALDH1A1 P00352 2/20 0.43
▸ NPSR1 Q6W5P4 1/20 0.43
▸ MAPT P10636 2/20 0.43
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ MAPK1 P28482 2/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ HTT P42858 1/20 0.39
▸ HCAR3 P49019 1/20 0.38
▸ MEN1 O00255 2/20 0.38
▸ KMT2A Q03164 2/20 0.38
▸ NOTUM Q6P988 1/20 0.38
▸ RXFP1 Q9HBX9 1/20 0.38
▸ ABL1 P00519 1/20 0.38
▸ MRGPRX4 Q96LA9 1/20 0.38
▸ THRB P10828 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ POLB P06746 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
SCHEMBL29577441 0.85 VCAM1 (0.48) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL15551607 0.85 VCAM1 (0.48) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL11363206 0.83 VCAM1 (0.54) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL29850759 0.82 MAPT (0.43) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL18940622 0.82 MAPT (0.43) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL15754150 0.80 ALDH1A1 (0.60) VCAM1HPGDALDH1A1NPSR1MAPT
SCHEMBL1966920 0.80 KDM4E (0.50) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL29832958 0.80 KDM4E (0.50) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL23970644 0.80 VCAM1 (0.48) KDM4EVCAM1HPGDALDH1A1NPSR1
SCHEMBL30159160 0.80 VCAM1 (0.48) KDM4EVCAM1HPGDALDH1A1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11976083-B2 Inhibitors of peptidylarginine deiminases GILEAD SCIENCES, INC. (US) 2024-05-07 — — US disclosed
CN-115551862-B Macrocyclic inhibitors of peptidyl arginine deiminase 吉利德科学公司 2024-04-12 — — CN disclosed
EP-4143189-A1 MACROCYCLIC INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. (US) 2023-03-08 — — EP disclosed
US-20230002412-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. 2023-01-05 — — US disclosed
US-20230002412-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. 2023-01-05 — — US disclosed
CN-115551862-A Macrocyclic inhibitors of peptidyl arginine deiminase 吉利德科学公司 2022-12-30 — — CN disclosed
WO-2021222353-A1 MACROCYCLIC INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. (US) 2021-11-04 — — WO disclosed
WO-2021222353-A1 MACROCYCLIC INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. (US) 2021-11-04 — — 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 (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-11976083-B2 Inhibitors of peptidylarginine deiminases PADI4, PADI2, PADI1 KDM4E 936/4885VCAM1 563/4885HPGD 729/4885
US-20230002412-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES PADI4, PADI2, PADI1 KDM4E 936/4885VCAM1 563/4885HPGD 729/4885

“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.