SCHEMBL11213892

SCHEMBL11213892

CC(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 1/20 0.50
TSHR P16473 3/20 0.46
CYP3A4 P08684 4/20 0.45
SMN1; SMN2 Q16637 3/20 0.45
HTT P42858 3/20 0.44
POLB P06746 1/20 0.44
LMNA P02545 2/20 0.43
ALDH1A1 P00352 4/20 0.42
MEN1 O00255 3/20 0.42
KMT2A Q03164 3/20 0.42
VCAM1 P19320 1/20 0.42
GRM8 O00222 1/20 0.41
GRM4 Q14833 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
HPGD P15428 1/20 0.41
TDP1 Q9NUW8 1/20 0.39
GALR3 O60755 1/20 0.38
MAPT P10636 1/20 0.38

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
SCHEMBL5495729 1.00 CYP19A1 (0.50) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
SCHEMBL7696997 1.00 CYP19A1 (0.50) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
Hydrochloric Acid SCHEMBL7787578 0.98 CYP19A1 (0.48) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
SCHEMBL30202589 0.91 CYP19A1 (0.42) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
SCHEMBL29250827 0.91 CYP19A1 (0.42) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
SCHEMBL29250829 0.91 CYP19A1 (0.42) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
Hydrochloric Acid SCHEMBL29723633 0.89 CYP19A1 (0.41) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
SCHEMBL25456950 0.88 TSHR (0.61) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
Hydrochloric Acid SCHEMBL29723280 0.87 TSHR (0.59) CYP19A1TSHRCYP3A4SMN1; SMN2HTT
SCHEMBL6359586 0.84 TSHR (0.57) TSHRSMN1; SMN2HTTLMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4322310-A Chiral supports for resolution of racemates UOP INC. (US) 1982-03-30 US disclosed