SCHEMBL21452583

SCHEMBL21452583

N#Cc1cccc(C2(N=[N+]=[N-])CCCCC2=O)c1

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PGR P06401 4/20 0.36
SLC6A2 P23975 1/20 0.35
SLC6A4 P31645 1/20 0.35
ABCC9 O60706 2/20 0.34
ABCC8 Q09428 2/20 0.34
KCNJ11 Q14654 2/20 0.34
KCNJ8 Q15842 2/20 0.34
ALOX5 P09917 1/20 0.34
HSD11B1 P28845 1/20 0.34
BACE1 P56817 2/20 0.33
CNR2 P34972 1/20 0.33
NSD2 O96028 1/20 0.33
DDB1 Q16531 1/20 0.32
CRBN Q96SW2 1/20 0.32
VNN1 O95497 1/20 0.32
MAOB P27338 2/20 0.32
MAOA P21397 1/20 0.32
GRM5 P41594 1/20 0.31
GSK3B P49841 1/20 0.31

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
SCHEMBL21452253 0.84 CYP19A1 (0.36) PGRCNR2DDB1CRBNMAOB
SCHEMBL21452103 0.81 HDAC4 (0.44) SLC6A4HSD11B1BACE1
SCHEMBL21452013 0.80 CYP11B2 (0.35) PGRHSD11B1
SCHEMBL21452402 0.78 SLC6A4 (0.39) SLC6A2SLC6A4
SCHEMBL21452538 0.75 SLC22A12 (0.34)
SCHEMBL21452525 0.75 PGR (0.40) PGRSLC6A2SLC6A4ABCC9ABCC8
SCHEMBL21452474 0.75 ABCC9 (0.40) PGRSLC6A2SLC6A4ABCC9ABCC8
SCHEMBL21452163 0.75 SLC6A9 (0.38) SLC6A2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL21452183 0.69 PDE2A (0.45) SLC6A2SLC6A4HSD11B1MAOBMAOA
SCHEMBL21452191 0.69 GRIN1 (0.40)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210171487-A1 AROMATIC COMPOUND AND PREPARATION METHOD THEREFOR AND USE THEREOF SHANGHAI JIANHE PHARMACEUTICAL & TECHNOLOGY CO. LTD. (CN) 2021-06-10 US disclosed
EP-3778579-A1 AROMATIC COMPOUND AND PREPARATION METHOD THEREFOR AND USE THEREOF Shanghai Jianhe Pharmaceutical & Technology Co. Ltd. (CN) 2021-02-17 EP disclosed
WO-2019192602-A1 AROMATIC COMPOUND AND PREPARATION METHOD THEREFOR AND USE THEREOF 上海键合医药科技有限公司 2019-10-10 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-20210171487-A1 AROMATIC COMPOUND AND PREPARATION METHOD THEREFOR AND USE THEREOF CYP4F11, PAH, COMT PGR 3651/4885SLC6A2 41/4885SLC6A4 64/4885

“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.