SCHEMBL1989355

SCHEMBL1989355

O=[N+]([O-])c1ccccc1S(=O)(=O)OCCc1cccs1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.46
MEN1 O00255 3/20 0.46
HTT P42858 2/20 0.44
HPGD P15428 1/20 0.44
F2 P00734 2/20 0.42
PRSS1 P07477 2/20 0.42
PRSS2 P07478 2/20 0.42
PRSS3 P35030 2/20 0.42
PKM P14618 1/20 0.41
ALDH1A1 P00352 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
MMP1 P03956 1/20 0.41
MMP2 P08253 1/20 0.41
MMP9 P14780 1/20 0.41
MMP8 P22894 1/20 0.41
MMP13 P45452 1/20 0.41
LMNA P02545 1/20 0.40
TP53 P04637 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
SCHEMBL1181019 0.81 KMT2A (0.63) KMT2AMEN1HPGDF2PRSS1
SCHEMBL13298070 0.80 THRB (0.46) KMT2AMEN1HTTALDH1A1L3MBTL1
SCHEMBL1682780 0.80 L3MBTL1 (0.44) KMT2AMEN1HPGDALDH1A1L3MBTL1
SCHEMBL8315334 0.79 KMT2A (0.56) KMT2AMEN1HPGDF2PRSS1
SCHEMBL1989356 0.78 HTT (0.46) KMT2AMEN1HTTHPGDF2
SCHEMBL3982583 0.76 TAAR1 (0.42) HTTHPGDALDH1A1L3MBTL1CA1
SCHEMBL6599749 0.74 MAPT (0.51) KMT2AMEN1HPGDF2PRSS1
SCHEMBL8710708 0.73 KMT2A (0.53) KMT2AMEN1HPGDF2PRSS1
SCHEMBL1418052 0.72 MEN1 (0.46) KMT2AMEN1HTTALDH1A1L3MBTL1
SCHEMBL16421141 0.72 KMT2A (0.51) KMT2AMEN1HPGDF2PRSS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170305877-A1 Processes for the Preparation of Rotigotine and Intermediates Thereof APOTEX INC. (CA) 2017-10-26 US disclosed
US-9499526-B2 Compositions and methods for the treatment of neurologic diseases CELLIX BIO PRIVATE LIMITED (IN) 2016-11-22 US disclosed
US-20160297745-A1 ENDODONTIC POST SYSTEM APOTEX INC (CA) 2016-10-13 US disclosed
WO-2016044918-A1 PROCESSES FOR THE PREPARATION OF ROTIGOTINE AND INTERMEDIATES THEREOF APOTEX INC. (CA) 2016-03-31 WO disclosed
US-20150218136-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGIC DISEASES CELLIX BIO PRIVATE LIMITED (IN) 2015-08-06 US disclosed
US-8604242-B2 Process for the preparation of optically active (S)-(−)-2-(N-propylamino)-5-methoxytetraline and (S)-(−)-2-(N-propylamino)-5-hydroxytetraline compounds INTERQUIM, S.A. (ES) 2013-12-10 US disclosed
US-8513438-B2 Process for the preparation of (6S)-(-)-5,6,7,8-tetrahydro-6-[propyl-(2-thienyl)ethyl]amino-1-naphthol (Rotigotine) INTERQUIM, S.A. (ES) 2013-08-20 US disclosed
US-8513438-B2 Process for the preparation of (6S)-(-)-5,6,7,8-tetrahydro-6-[propyl-(2-thienyl)ethyl]amino-1-naphthol (Rotigotine) INTERQUIM, S.A. (ES) 2013-08-20 US disclosed
EP-2376470-B1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-[PROPYL-(2-THIENYL)ETHYL]AMINO-1-NAPHTHOL (ROTIGOTINE) INTERQUIM SA (ES) 2013-04-10 EP disclosed
EP-2346811-B1 PROCESS FOR THE PREPARATION OF OPTICALLY ACTIVE (S)-(-)-2-(N-PROPYLAMINO)-5-METHOXYTETRALINE AND (S)-(-)-2-(N-PROPYLAMINO)-5-HYDROXYTETRALINE COMPOUNDS INTERQUIM SA (ES) 2012-08-15 EP disclosed
US-20110306776-A1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-[PROPYL-(2-THIENYL)ETHYL]AMINO-1-NAPHTHOL (ROTIGOTINE) INTERQUIM, S.A. (ES) 2011-12-15 US disclosed
EP-2376470-A1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-ÝPROPYL-(2-THIENYL)ETHYL¨AMINO-1-NAPHTHOL (ROTIGOTINE) Interquim, S.A (ES) 2011-10-19 EP disclosed
EP-2376470-A1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-ÝPROPYL-(2-THIENYL)ETHYL¨AMINO-1-NAPHTHOL (ROTIGOTINE) Interquim, S.A (ES) 2011-10-19 EP disclosed
EP-2346811-A1 PROCESS FOR THE PREPARATION OF OPTICALLY ACTIVE (S)-(-)-2-(N-PROPYLAMINO)-5-METHOXYTETRALINE AND (S)-(-)-2-(N-PROPYLAMINO)-5-HYDROXYTETRALINE COMPOUNDS Interquim, S.A (ES) 2011-07-27 EP disclosed
US-20110152543-A1 PROCESS FOR THE PREPARATION OF OPTICALLY ACTIVE (S)-(-)-2-(N-PROPYLAMINO)-5-METHOXYTETRALINE AND (S)-(-)-2-(N-PROPYLAMINO)-5-HYDROXYTETRALINE COMPOUNDS INTERQUIM, S.A. (ES) 2011-06-23 US disclosed
WO-2010066755-A1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-[PROPYL-(2-THIENYL)ETHYL]AMINO-1-NAPHTHOL (ROTIGOTINE) INTERQUIM, S.A. (ES) 2010-06-17 WO disclosed
WO-2010066755-A1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-[PROPYL-(2-THIENYL)ETHYL]AMINO-1-NAPHTHOL (ROTIGOTINE) INTERQUIM, S.A. (ES) 2010-06-17 WO disclosed
WO-2010043571-A1 PROCESS FOR THE PREPARATION OF OPTICALLY ACTIVE (S)-(-)-2-(N-PROPYLAMINO)-5-METHOXYTETRALINE AND (S)-(-)-2-(N-PROPYLAMINO)-5-HYDROXYTETRALINE COMPOUNDS INTERQUIM, S.A. (ES) 2010-04-22 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 (5 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-20150218136-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGIC DISEASES PYGB, PSEN1, SI KMT2A 3418/4885MEN1 492/4885HTT 9/4885
US-20110306776-A1 PROCESS FOR THE PREPARATION OF (6S)-(-)-5,6,7,8-TETRAHYDRO-6-[PROPYL-(2-THIENYL)ETHYL]AMINO-1-NAPHTHOL (ROTIGOTINE) NAT1, COMT, PARK7 KMT2A 2747/4885MEN1 3684/4885HTT 107/4885
US-20170305877-A1 Processes for the Preparation of Rotigotine and Intermediates Thereof C1S, C1R, C3AR1 KMT2A 2130/4885MEN1 470/4885HTT 1626/4885
US-20160297745-A1 ENDODONTIC POST SYSTEM ABCB11, EXOC3, C1S KMT2A 3832/4885MEN1 4029/4885HTT 3801/4885
US-20110152543-A1 PROCESS FOR THE PREPARATION OF OPTICALLY ACTIVE (S)-(-)-2-(N-PROPYLAMINO)-5-METHOXYTETRALINE AND (S)-(-)-2-(N-PROPYLAMINO)-5-HYDROXYTETRALINE COMPOUNDS PARK7, THOP1, SNCA KMT2A 3476/4885MEN1 1918/4885HTT 10/4885

“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.