SCHEMBL1137286

SCHEMBL1137286

O=[N+]([O-])c1ccnc(SSc2nccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.44
PKM P14618 1/20 0.44
GAA P10253 4/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MEN1 O00255 5/20 0.41
KMT2A Q03164 5/20 0.41
TSHR P16473 1/20 0.40
GPR35 Q9HC97 1/20 0.40
MAPT P10636 5/20 0.37
PDE10A Q9Y233 1/20 0.37
KDM4E B2RXH2 3/20 0.37
TDP1 Q9NUW8 1/20 0.37
CTSB P07858 1/20 0.37
IDO1 P14902 1/20 0.37
TDO2 P48775 1/20 0.37
POLB P06746 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
TXNRD1 Q16881 1/20 0.35
TXNRD3 Q86VQ6 1/20 0.35
TXNRD2 Q9NNW7 1/20 0.35

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
SCHEMBL1137380 0.85 ALDH1A1 (0.42) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL1119931 0.85 ALDH1A1 (0.42) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL5534125 0.79 ALDH1A1 (0.48) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL8075138 0.78 ALDH1A1 (0.45) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL27890818 0.76 TSHR (0.42) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL8568773 0.74 MAPT (0.46) ALDH1A1SMN1; SMN2MEN1KMT2ATSHR
SCHEMBL70297 0.74 MEN1 (0.61) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL29627490 0.74 MEN1 (0.61) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL15529884 0.72 TSHR (0.39) ALDH1A1PKMGAASMN1; SMN2MEN1
SCHEMBL15529979 0.72 GPR35 (0.43) ALDH1A1PKMGAASMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1542723-B1 CROSS-LINKERS WITH HIGH REACTIVITY AND SOLUBILITY AND THEIR USE IN THE PREPARATION OF CONJUGATES FOR TARGETED DELIVERY OF SMALL MOLECULE DRUGS IMMUNOGEN INC (US) 2011-02-23 EP disclosed
EP-1542723-A4 CROSS-LINKERS WITH HIGH REACTIVITY AND SOLUBILITY AND THEIR USE IN THE PREPARATION OF CONJUGATES FOR TARGETED DELIVERY OF SMALL MOLECULE DRUGS IMMUNOGEN INC (US) 2009-02-11 EP disclosed
US-6913748-B2 Cross-linkers with high reactivity and solubility and their use in the preparation of conjugates for targeted delivery of small molecule drugs IMMUNOGEN, INC. (US) 2005-07-05 US disclosed
EP-1542723-A2 CROSS-LINKERS WITH HIGH REACTIVITY AND SOLUBILITY AND THEIR USE IN THE PREPARATION OF CONJUGATES FOR TARGETED DELIVERY OF SMALL MOLECULE DRUGS Immunogen, Inc. (US) 2005-06-22 EP disclosed
US-20040039176-A1 Cross-linkers with high reactivity and solubility and their use in the preparation of conjugates for targeted delivery of small molecule drugs IMMUNOGEN, INC. 2004-02-26 US disclosed
WO-2004016801-A2 CROSS-LINKERS WITH HIGH REACTIVITY AND SOLUBILITY AND THEIR USE IN THE PREPARATION OF CONJUGATES FOR TARGETED DELIVERY OF SMALL MOLECULE DRUGS IMMUNOGEN, INC. (US) 2004-02-26 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-20040039176-A1 Cross-linkers with high reactivity and solubility and their use in the preparation of conjugates for targeted delivery of small molecule drugs CD44, ABCG2, EPCAM ALDH1A1 1402/4885PKM 2838/4885GAA 2046/4885

“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.