SCHEMBL21452486

SCHEMBL21452486

N#Cc1cc(C2(N)CC(OC(=O)C(=O)O)CC(O)C2=O)ccc1C(F)(F)F

nearest known ligand 0.33

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
BCL2A1 Q16548 3/20 0.33
SCN9A Q15858 1/20 0.31
AR P10275 5/20 0.31
SLC22A12 Q96S37 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C9 P11712 1/20 0.30
TACR1 P25103 1/20 0.30
CYP2C19 P33261 1/20 0.30
KCNH2 Q12809 1/20 0.30

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
SCHEMBL23490811 0.79 AR (0.32) BCL2A1SCN9AARSLC22A12CYP2D6
Oxalic Acid SCHEMBL21436242 0.77 AR (0.36) BCL2A1SCN9AARSLC22A12CYP2D6
Oxalic Acid SCHEMBL30829178 0.77 AR (0.36) BCL2A1SCN9AARSLC22A12CYP2D6
SCHEMBL21452006 0.74 AR (0.39) ARSLC22A12CYP2D6CYP2C9TACR1
SCHEMBL21436244 0.72 AR (0.34) BCL2A1ARSLC22A12CYP2D6CYP2C9
SCHEMBL21452004 0.64 SLC22A12 (0.38) ARSLC22A12CYP2D6CYP2C9TACR1
SCHEMBL21452537 0.60 CYP11B2 (0.36)
SCHEMBL4079389 0.59 RXRA (0.44) ARSLC22A12CYP2C9
SCHEMBL26933212 0.59 AR (0.45) BCL2A1SCN9AAR
SCHEMBL26933216 0.59 AR (0.45) BCL2A1SCN9AAR

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 BCL2A1 3858/4885SCN9A 3167/4885AR 1775/4885

“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.