SCHEMBL23970742

SCHEMBL23970742

COC(=O)c1cc(OC)c(NC2CC2)c([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.50
LMNA P02545 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
HCAR3 P49019 3/20 0.47
HPGD P15428 2/20 0.46
OPRK1 P41145 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
VCAM1 P19320 1/20 0.43
MAPT P10636 2/20 0.43
KDM4E B2RXH2 1/20 0.43
TTR P02766 1/20 0.42
POLB P06746 1/20 0.41

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
SCHEMBL30158834 1.00 ALDH1A1 (0.50) ALDH1A1LMNASMN1; SMN2HCAR3HPGD
SCHEMBL23970790 0.87 HCAR3 (0.43) ALDH1A1LMNASMN1; SMN2HCAR3HPGD
SCHEMBL30158847 0.87 HCAR3 (0.43) ALDH1A1LMNASMN1; SMN2HCAR3HPGD
SCHEMBL15551607 0.82 VCAM1 (0.48) ALDH1A1LMNAHPGDNPSR1VCAM1
SCHEMBL29577441 0.82 VCAM1 (0.48) ALDH1A1LMNAHPGDNPSR1VCAM1
SCHEMBL30418344 0.81 ALDH1A1 (0.45) ALDH1A1LMNASMN1; SMN2HPGDOPRK1
SCHEMBL24571710 0.81 ALDH1A1 (0.45) ALDH1A1LMNASMN1; SMN2HPGDOPRK1
SCHEMBL25180728 0.81 VCAM1 (0.47) ALDH1A1LMNAHPGDNPSR1VCAM1
SCHEMBL16427550 0.80 ALDH1A1 (0.40) ALDH1A1LMNASMN1; SMN2HCAR3NPSR1
SCHEMBL18940617 0.79 ALDH1A1 (0.46) ALDH1A1LMNAHCAR3HPGDNPSR1

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 13 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
US-11878965-B2 Inhibitors of peptidylarginine deiminases GILEAD SCIENCES, INC. (US) 2024-01-23 US disclosed
EP-4267562-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. (US) 2023-11-01 EP disclosed
US-20230090053-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. 2023-03-23 US 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-2022140390-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. (US) 2022-06-30 WO disclosed
WO-2022140390-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES GILEAD SCIENCES, INC. (US) 2022-06-30 WO 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 (4 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-20230090053-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES PADI4, PADI2, PADI1 ALDH1A1 2537/4885LMNA 2684/4885SMN1; SMN2 2054/4885
US-11976083-B2 Inhibitors of peptidylarginine deiminases PADI4, PADI2, PADI1 ALDH1A1 2537/4885LMNA 2684/4885SMN1; SMN2 2054/4885
US-20230002412-A1 INHIBITORS OF PEPTIDYLARGININE DEIMINASES PADI4, PADI2, PADI1 ALDH1A1 2537/4885LMNA 2684/4885SMN1; SMN2 2054/4885
US-11878965-B2 Inhibitors of peptidylarginine deiminases PADI4, PADI2, PADI1 ALDH1A1 2537/4885LMNA 2684/4885SMN1; SMN2 2054/4885

“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.