SCHEMBL98541

SCHEMBL98541

O=C(NCCc1ccc(-c2ccccc2)c([N+](=O)[O-])c1)C(F)(F)F

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 5/20 0.43
NPC1 O15118 4/20 0.43
RAB9A P51151 4/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
ALDH1A1 P00352 6/20 0.42
HPGD P15428 2/20 0.42
GLA P06280 1/20 0.42
ALOX12 P18054 1/20 0.42
NQO2 P16083 2/20 0.41
TDP1 Q9NUW8 1/20 0.41
PKM P14618 1/20 0.41
MAPT P10636 1/20 0.41
PLCG2 P16885 1/20 0.40
KDM4E B2RXH2 1/20 0.40
KMT2A Q03164 1/20 0.40
LMNA P02545 1/20 0.40
TAAR1 Q96RJ0 1/20 0.40
MTNR1A P48039 1/20 0.39
MTNR1B P49286 1/20 0.39
PTPN1 P18031 1/20 0.39

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
SCHEMBL7339301 0.82 ALDH1A1 (0.46) SMN1; SMN2NPC1RAB9AL3MBTL1ALDH1A1
SCHEMBL100897 0.81 SMN1; SMN2 (0.45) SMN1; SMN2NPC1RAB9AL3MBTL1ALDH1A1
SCHEMBL7842965 0.80 ALDH1A1 (0.55) SMN1; SMN2NPC1RAB9AALDH1A1MAPT
SCHEMBL99480 0.80 RAB9A (0.55) SMN1; SMN2NPC1RAB9AL3MBTL1ALDH1A1
SCHEMBL99481 0.79 NPC1 (0.59) SMN1; SMN2NPC1RAB9AL3MBTL1ALDH1A1
SCHEMBL29989715 0.78 NPC1 (0.57) SMN1; SMN2NPC1RAB9AALDH1A1MAPT
SCHEMBL5913295 0.78 NPC1 (0.57) SMN1; SMN2NPC1RAB9AALDH1A1MAPT
SCHEMBL27559990 0.77 FFAR1 (0.53) RAB9AALDH1A1TDP1
SCHEMBL5874016 0.76 ALDH1A1 (0.50) SMN1; SMN2NPC1RAB9AL3MBTL1ALDH1A1
SCHEMBL10409077 0.75 CYP1A2 (0.56) SMN1; SMN2NPC1RAB9AALDH1A1MAPT

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-9072734-B2 Quaternary ammonium salt compounds TEIJIN PHARMA LIMITED (JP) 2015-07-07 US disclosed
EP-2426121-A1 QUATERNARY AMMONIUM SALT COMPOUND Teijin Pharma Limited (JP) 2012-03-07 EP disclosed
US-20120046467-A1 QUATERNARY AMMONIUM SALT COMPOUNDS TEIJIN PHARMA LIMITED (JP) 2012-02-23 US 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-20120046467-A1 QUATERNARY AMMONIUM SALT COMPOUNDS ADRB2, AGTR2, ADRB3 SMN1; SMN2 3566/4885NPC1 2774/4885RAB9A 1855/4885

“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.