SCHEMBL8403301

SCHEMBL8403301

Cc1c([N+](=O)[O-])ccc2c1CCOO2

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.42
TSHR P16473 3/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
TXNRD1 Q16881 1/20 0.36
TXNRD3 Q86VQ6 1/20 0.36
TXNRD2 Q9NNW7 1/20 0.36
CYP3A4 P08684 1/20 0.36
NPC1 O15118 2/20 0.34
RAB9A P51151 2/20 0.34
HSD17B10 Q99714 1/20 0.33
HTR2A P28223 1/20 0.33
HTR2C P28335 1/20 0.33
HTR2B P41595 1/20 0.33
MAPT P10636 5/20 0.33
ALDH1A1 P00352 2/20 0.33
KDM4E B2RXH2 2/20 0.33
HTT P42858 1/20 0.33
PKM P14618 1/20 0.33
LMNA P02545 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL27500902 0.78 TSHR (0.42) TDP1TSHRSMN1; SMN2TXNRD1TXNRD3
SCHEMBL8405586 0.73 CYP3A4 (0.33) TSHRCYP3A4
SCHEMBL8403306 0.69 TXNRD1 (0.50) TDP1TSHRSMN1; SMN2TXNRD1TXNRD3
SCHEMBL8407493 0.69 ALDH1A1 (0.40) TDP1TSHRSMN1; SMN2CYP3A4NPC1
SCHEMBL30503599 0.69 TDP1 (0.71) TDP1TSHRSMN1; SMN2CYP3A4HSD17B10
SCHEMBL9719281 0.69 TDP1 (0.71) TDP1TSHRSMN1; SMN2CYP3A4HSD17B10
SCHEMBL13091607 0.67 TSHR (0.47) TDP1TSHRSMN1; SMN2CYP3A4NPC1
SCHEMBL6092680 0.66 TDP1 (0.39) TDP1TSHRSMN1; SMN2TXNRD1TXNRD3
SCHEMBL8403300 0.66 TXNRD1 (0.68) TDP1TSHRSMN1; SMN2TXNRD1TXNRD3
SCHEMBL10815482 0.65 MAPT (0.47) TDP1TSHRTXNRD1TXNRD3TXNRD2

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-5965595-A SIDE EFFECT REDUCTION; TREATING NASAL CONGESTION AND OTHER ALPHA-2 ADRENORECEPTOR MODULATED DISORDERS, WILL NOT CAUSE HYPERTENSION THE PROCTER & GAMBLE COMPANY (US) 1999-10-12 US disclosed
US-5914342-A 2-imidazolinylamino heterocyclic compounds useful as alpha-2 adrenoceptor agonists THE PROCTER & GAMBLE COMPANY (US) 1999-06-22 US disclosed
US-5663189-A RESPIRATORY, EYES, GASTROINTESTINAL THE PROCTER & GAMBLE COMPANY (US) 1997-09-02 US disclosed