SCHEMBL21452473

SCHEMBL21452473

[N-]=[N+]=NC1(c2ccc(C(F)(F)F)c(F)c2)CCCCC1=O

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.40
PDE2A O00408 11/20 0.36
S1PR1 P21453 1/20 0.36
PTGS2 P35354 2/20 0.34
PTGS1 P23219 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
KIF11 P52732 3/20 0.33
AR P10275 1/20 0.32

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
SCHEMBL21452538 0.84 SLC22A12 (0.34) PDE2AAR
SCHEMBL21452183 0.81 PDE2A (0.45) PDE2A
SCHEMBL21452499 0.80 PDE2A (0.38) PDE2AHDAC6
SCHEMBL21452475 0.77 HDAC1 (0.45) HDAC1PDE2APTGS2PTGS1HDAC3
SCHEMBL21452511 0.77 HDAC1 (0.45) HDAC1PDE2AS1PR1PTGS2PTGS1
SCHEMBL21452163 0.74 SLC6A9 (0.38) HDAC1PDE2AS1PR1HDAC3HDAC2
SCHEMBL21452103 0.72 HDAC4 (0.44) S1PR1
SCHEMBL21452253 0.70 CYP19A1 (0.36)
SCHEMBL21452402 0.69 SLC6A4 (0.39)
SCHEMBL21452191 0.68 GRIN1 (0.40) S1PR1

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 HDAC1 2504/4885PDE2A 4338/4885S1PR1 1835/4885

“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.