SCHEMBL8031107

SCHEMBL8031107

O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccc(Cl)c1

nearest known ligand 0.72

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SLC6A9 P48067 7/20 0.72
CYP3A4 P08684 1/20 0.72
CCR1 P32246 1/20 0.41
HTR1A P08908 5/20 0.38
HTR7 P34969 5/20 0.38
DRD2 P14416 2/20 0.38
HTR6 P50406 2/20 0.38
F2 P00734 1/20 0.38
TRPV4 Q9HBA0 1/20 0.36
ALDH1A1 P00352 2/20 0.35
KMT2A Q03164 2/20 0.35
GAA P10253 1/20 0.35
PKM P14618 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
MEN1 O00255 1/20 0.35
ADRA1D P25100 1/20 0.34
HTR2A P28223 1/20 0.34
ADRA1A P35348 1/20 0.34
ADRA1B P35368 1/20 0.34

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
Hydrochloric Acid SCHEMBL988977 0.99 SLC6A9 (0.71) SLC6A9CYP3A4CCR1HTR1AHTR7
SCHEMBL8035902 0.94 SLC6A9 (0.74) SLC6A9CYP3A4CCR1F2ALDH1A1
SCHEMBL8024151 0.93 SLC6A9 (0.72) SLC6A9CYP3A4CCR1F2ALDH1A1
SCHEMBL8020341 0.93 SLC6A9 (0.69) SLC6A9CYP3A4CCR1F2ALDH1A1
Hydrochloric Acid SCHEMBL991533 0.93 SLC6A9 (0.73) SLC6A9CYP3A4CCR1F2ALDH1A1
SCHEMBL8013148 0.93 SLC6A9 (0.78) SLC6A9CYP3A4CCR1F2ALDH1A1
Hydrochloric Acid SCHEMBL988904 0.92 SLC6A9 (0.68) SLC6A9CYP3A4CCR1F2ALDH1A1
Hydrochloric Acid SCHEMBL989651 0.92 SLC6A9 (0.71) SLC6A9CYP3A4CCR1F2ALDH1A1
Hydrochloric Acid SCHEMBL990357 0.92 SLC6A9 (0.77) SLC6A9CYP3A4CCR1F2ALDH1A1
SCHEMBL12096420 0.91 SLC6A9 (0.73) SLC6A9CYP3A4CCR1HTR7F2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2271625-B1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY ABBOTT GMBH & CO KG (DE) 2012-09-12 EP claimed
US-8957089-B2 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy AbbVie Deutschland GmbH & Co. KG (DE) 2015-02-17 US disclosed
US-8957089-B2 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy AbbVie Deutschland GmbH & Co. KG (DE) 2015-02-17 US disclosed
US-8653100-B2 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy ABBVIE INC. (US) 2014-02-18 US disclosed
US-8653100-B2 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy ABBVIE INC. (US) 2014-02-18 US disclosed
US-20130203749-A1 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy ABBVIE INC. (US) 2013-08-08 US disclosed
US-20130203749-A1 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy ABBVIE INC. (US) 2013-08-08 US disclosed
EP-2271625-B1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY ABBOTT GMBH & CO KG (DE) 2012-09-12 EP disclosed
US-20110105502-A1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY Abbott BmbH & Co. KG (DE) 2011-05-05 US disclosed
US-20110105502-A1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY Abbott BmbH & Co. KG (DE) 2011-05-05 US disclosed
WO-2009121872-A2 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY ABBOTT GMBH & CO. KG (DE) 2009-10-08 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 (2 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-20110105502-A1 TETRAHYDROISOQUINOLINES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY GOLT1B, SLC10A1, SUGT1 SLC6A9 73/4885CYP3A4 328/4885CCR1 2958/4885
US-20130203749-A1 Tetrahydroisoquinolines, pharmaceutical compositions containing them, and their use in therapy GOLT1B, SLC10A1, SUGT1 SLC6A9 73/4885CYP3A4 328/4885CCR1 2958/4885

“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.