SCHEMBL1137313

SCHEMBL1137313

O=C(O)CCCSSc1ccc([N+](=O)[O-])cn1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
MAPT P10636 4/20 0.44
KDM4E B2RXH2 1/20 0.44
KMT2A Q03164 4/20 0.43
MEN1 O00255 3/20 0.43
HPGD P15428 2/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
POLB P06746 1/20 0.43
RXFP1 Q9HBX9 1/20 0.43
HDAC1 Q13547 1/20 0.42
HDAC2 Q92769 1/20 0.42
CYP1A2 P05177 1/20 0.42
GAA P10253 1/20 0.42
LMNA P02545 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
RECQL P46063 1/20 0.40
CXCR1 P25024 1/20 0.40
CXCR2 P25025 1/20 0.40
PKM P14618 1/20 0.40

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
SCHEMBL29528196 0.93 ALDH1A1 (0.50) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL16247191 0.93 ALDH1A1 (0.50) ALDH1A1MAPTKDM4EKMT2AMEN1
Hydrogen Sulfide SCHEMBL21332270 0.92 ALDH1A1 (0.49) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL21332271 0.91 MAPT (0.48) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL18700363 0.88 KMT2A (0.43) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL16456689 0.88 CXCR1 (0.51) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL14028790 0.85 KDM4E (0.45) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL20471580 0.85 KMT2A (0.41) ALDH1A1MAPTKDM4EKMT2AMEN1
SCHEMBL18700356 0.85 KDM4E (0.47) ALDH1A1MAPTKDM4EKMT2AHPGD
SCHEMBL16541405 0.82 ALDH1A1 (0.43) ALDH1A1MAPTKDM4EKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2032172-B1 LEPTOMYCIN DERIVATIVES SANOFI SA (FR) 2012-06-06 EP claimed
US-10654873-B2 Cytotoxic agents and conjugates thereof POLYTHERICS LIMITED (GB) 2020-05-19 US disclosed
US-20190202839-A1 Novel Cytotoxic Agents And Conjugates Thereof ABZENA (CAMBRIDGE) LIMITED (GB) 2019-07-04 US disclosed
US-20170360952-A1 BIOMOLECULE CONJUGATES CELGENE CORPORATION 2017-12-21 US disclosed
WO-2017176648-A1 TOPOISOMERASE POISONS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2017-10-12 WO disclosed
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-2032172-A2 LEPTOMYCIN DERIVATIVES Sanofi-Aventis (FR) 2009-03-11 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
WO-2007144709-A2 LEPTOMYCIN DERIVATIVES SANOFI-AVENTIS (FR) 2007-12-21 WO 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 (4 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-10654873-B2 Cytotoxic agents and conjugates thereof CD2BP2, DDB1, DCLRE1A ALDH1A1 1528/4885MAPT 4353/4885KDM4E 4204/4885
US-20170360952-A1 BIOMOLECULE CONJUGATES DNPEP, NAPA, NCL ALDH1A1 1533/4885MAPT 3052/4885KDM4E 4806/4885
US-20190202839-A1 Novel Cytotoxic Agents And Conjugates Thereof CD2BP2, DDB1, DCLRE1A ALDH1A1 1838/4885MAPT 4584/4885KDM4E 4121/4885
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 1402/4885MAPT 2302/4885KDM4E 4474/4885

“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.