SCHEMBL11988482

SCHEMBL11988482

O=C(OCc1ccccc1)N(CC1CCCCC1)CC(O)S(=O)(=O)O

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.45
ENPP2 Q13822 1/20 0.41
SIGMAR1 Q99720 1/20 0.41
CASP1 P29466 1/20 0.40
MME P08473 2/20 0.39
CTSL P07711 1/20 0.39
CTSB P07858 1/20 0.39
CTSS P25774 1/20 0.39
CTSK P43235 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
ALDH1A1 P00352 1/20 0.38
CCR6 P51684 1/20 0.37
PAX8 Q06710 1/20 0.37
EPHX1 P07099 1/20 0.37

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
Sulfuric Acid SCHEMBL16339180 0.82 ENPP2 (0.45) CCR5ENPP2SIGMAR1CASP1HDAC1
SCHEMBL1773629 0.80 SIGMAR1 (0.43) CCR5ENPP2SIGMAR1MMECTSL
SCHEMBL1761244 0.79 ENPP2 (0.48) ENPP2SIGMAR1HDAC1HDAC6ALDH1A1
SCHEMBL392447 0.75 ATM (0.45) CASP1CTSLCTSBCTSSCTSK
Sulfurous Acid SCHEMBL1774500 0.75 ENPP2 (0.45) CCR5ENPP2SIGMAR1CTSLCTSB
SCHEMBL1630384 0.75 ATM (0.45) CASP1CTSLCTSBCTSSCTSK
SCHEMBL392448 0.75 ATM (0.45) CASP1CTSLCTSBCTSSCTSK
SCHEMBL387235 0.74 ATM (0.44) CASP1CTSLCTSBCTSSCTSK
Bicarbonate SCHEMBL7273519 0.73 SIGMAR1 (0.53) CCR5ENPP2SIGMAR1CTSLCTSB
SCHEMBL19525612 0.73 SIGMAR1 (0.55) CCR5ENPP2SIGMAR1CTSLCTSB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180200246-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE BIOPHARMA R&D IP, LLC (US) 2018-07-19 US disclosed
US-9949963-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE BIOPHARMA R&D IP, LLC (US) 2018-04-24 US disclosed
US-20160287572-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-10-06 US disclosed
US-20160287572-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-10-06 US disclosed
US-9290491-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-03-22 US disclosed
US-9290491-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-03-22 US disclosed
US-20150073014-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-03-12 US disclosed
US-20150073014-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-03-12 US disclosed
US-8816091-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-08-26 US disclosed
US-8816091-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-08-26 US disclosed
US-20140080856-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE, INC. (US) 2014-03-20 US disclosed
US-20140080856-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE, INC. (US) 2014-03-20 US disclosed
US-8536335-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE, INC. (US) 2013-09-17 US disclosed
US-8536335-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE, INC. (US) 2013-09-17 US disclosed
US-20130072515-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE, INC. (US) 2013-03-21 US disclosed
US-8247555-B2 Crystalline forms of an 8-azabicyclo[3.2.1]octane compound THERAVANCE, INC. (US) 2012-08-21 US disclosed
US-20110184008-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND THERAVANCE, INC. (US) 2011-07-28 US disclosed
US-7943772-B2 Crystalline forms of an 8-azabicyclo(3.2.1)octane compound THERAVANCE, INC. (US) 2011-05-17 US disclosed
US-20080207676-A1 Crystalline forms of an 8-Azabicyclo(3.2.1)octane compound THERAVANCE BIOPHARMA R&D IP, LLC 2008-08-28 US 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 (7 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-20110184008-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND OPRM1, SIGMAR1, OPRD1 CCR5 218/4885ENPP2 775/4885SIGMAR1 2/4885
US-20160287572-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND OPRM1, SIGMAR1, OPRD1 CCR5 218/4885ENPP2 775/4885SIGMAR1 2/4885
US-20130072515-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND OPRM1, SIGMAR1, OPRD1 CCR5 238/4885ENPP2 836/4885SIGMAR1 2/4885
US-20180200246-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND OPRM1, SIGMAR1, OPRD1 CCR5 218/4885ENPP2 775/4885SIGMAR1 2/4885
US-20140080856-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND OPRM1, SIGMAR1, OPRD1 CCR5 218/4885ENPP2 775/4885SIGMAR1 2/4885
US-20080207676-A1 Crystalline forms of an 8-Azabicyclo(3.2.1)octane compound OPRM1, SIGMAR1, OPRD1 CCR5 201/4885ENPP2 749/4885SIGMAR1 2/4885
US-20150073014-A1 CRYSTALLINE FORMS OF AN 8-AZABICYCLO[3.2.1]OCTANE COMPOUND OPRM1, SIGMAR1, OPRD1 CCR5 218/4885ENPP2 775/4885SIGMAR1 2/4885

“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.