SCHEMBL9568533

SCHEMBL9568533

Nc1ccc(SSc2ccc(N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.62
TDP1 Q9NUW8 4/20 0.62
CYP3A4 P08684 2/20 0.62
ALOX15 P16050 2/20 0.62
TSHR P16473 2/20 0.58
MAPK1 P28482 2/20 0.58
RECQL P46063 1/20 0.58
HSD17B10 Q99714 1/20 0.58
L3MBTL1 Q9Y468 1/20 0.58
PDE7A Q13946 8/20 0.53
PDE7B Q9NP56 1/20 0.53
TXNRD1 Q16881 1/20 0.48
TXNRD3 Q86VQ6 1/20 0.48
TXNRD2 Q9NNW7 1/20 0.48
MEN1 O00255 2/20 0.45
MAPT P10636 2/20 0.45
KMT2A Q03164 2/20 0.45
KDM4E B2RXH2 1/20 0.45
G6PD P11413 1/20 0.45
PKM P14618 1/20 0.45

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
SCHEMBL8989706 0.88 PDE7A (0.51) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL29593492 0.85 ALDH1A1 (0.59) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL11144762 0.85 ALDH1A1 (0.59) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL3407384 0.80 TDP1 (0.58) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL11432656 0.80 ALDH1A1 (0.54) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL2968510 0.79 PDE7A (0.68) ALDH1A1TDP1CYP3A4ALOX15PDE7A
SCHEMBL1254184 0.79 TDP1 (0.72) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL1455439 0.78 PDE7A (0.74) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL11876450 0.78 CA2 (0.68) ALDH1A1TDP1CYP3A4ALOX15TSHR
SCHEMBL6161726 0.78 TXNRD1 (0.78) ALDH1A1TDP1TSHRMAPK1TXNRD1

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
EP-0562624-A2 Stabilization of functional proteins Modrovich, Ivan E. (US) 1993-09-29 EP disclosed