SCHEMBL2616426

SCHEMBL2616426

Cc1ccc(C(C)(C)C)c[n+]1[O-]

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.42
ALDH1A1 P00352 7/20 0.39
LMNA P02545 2/20 0.36
TYR P14679 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
ALOX15 P16050 4/20 0.33
HPGD P15428 3/20 0.33
HSD17B10 Q99714 2/20 0.33
TDP1 Q9NUW8 2/20 0.33
KDM4E B2RXH2 1/20 0.33
POLB P06746 1/20 0.33
APOBEC3G Q9HC16 1/20 0.33
HTT P42858 3/20 0.33
USP2 O75604 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
BCHE P06276 5/20 0.32
ACHE P22303 5/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL9088384 0.80 ACHE (0.38) TSHRALDH1A1L3MBTL1BCHEACHE
SCHEMBL15132139 0.74 TSHR (0.44) TSHRALDH1A1LMNATYRALOX15
SCHEMBL9716210 0.70 PTGS2 (0.41) ALDH1A1L3MBTL1
SCHEMBL304451 0.67
SCHEMBL9455864 0.67
SCHEMBL2213459 0.67
SCHEMBL11323882 0.67
SCHEMBL3188450 0.67 BCHE (0.40) TSHRALDH1A1ALOX15HPGDHSD17B10
SCHEMBL424728 0.64 TSHR (0.73) TSHRALDH1A1LMNATYRALOX15
SCHEMBL731371 0.64 CA1 (0.43) ALDH1A1L3MBTL1TDP1KDM4ENPSR1

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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9708273-B2 Aryl methyl benzoquinazolinone M1 receptor positive allosteric modulators MERCK SHARP & DOHME CORP. (US) 2017-07-18 US disclosed
US-20170095458-A1 HETEROARYL SULFONAMIDES AND CCR2/CCR9 CHEMOCENTRYX, INC. (US) 2017-04-06 US disclosed
US-20170095458-A1 HETEROARYL SULFONAMIDES AND CCR2/CCR9 CHEMOCENTRYX, INC. (US) 2017-04-06 US disclosed
US-20160229813-A1 ARYL METHYL BENZOQUINAZOLINONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS MERCK SHARP & DOHME CORP. (US) 2016-08-11 US disclosed
US-9199996-B2 Pyrido[4,3-B]indoles and methods of use MEDIVATION TECHNOLOGIES, INC. (US) 2015-12-01 US disclosed
US-20150080351-A1 ARYL SULFONAMIDES CHEMOCENTRYX, INC. 2015-03-19 US disclosed
US-20150031713-A1 ARYL METHYL BENZOQUINAZOLINONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS MERCK SHARP & DOHME (US) 2015-01-29 US disclosed
US-8883810-B2 Aryl methyl benzoquinazolinone M1 receptor positive allosteric modulators MERCK SHARP & DOHME CORP. (US) 2014-11-11 US disclosed
US-20140031348-A1 HETEROARYL SULFONAMIDES AND CCR2/CCR9 CHEMOCENTRYX INC (US) 2014-01-30 US disclosed
US-20140031348-A1 HETEROARYL SULFONAMIDES AND CCR2/CCR9 CHEMOCENTRYX INC (US) 2014-01-30 US disclosed
US-7932252-B2 CCR9 chemokine receptor modulators; treating inflammatory and immune diseases; inhibit the binding of chemokines, such as TECK (thymus-expressed chemokine), to the CCR9 receptor; 1-arylsulfonamido-2-aryl(alkyl)benzene compounds CHEMOCENTRYX, INC. (US) 2011-04-26 US disclosed
US-20100234364-A1 CCR2 INHIBITORS AND METHODS OF USE THEREOF CHEMOCENTRYX, INC. 2010-09-16 US disclosed
US-20100056509-A1 HETEROARYL SULFONAMIDES AND CCR2 CHEMOCENTRYX, INC. 2010-03-04 US disclosed
US-7622583-B2 Heteroaryl sulfonamides and CCR2 CHEMOCENTRYX, INC. (US) 2009-11-24 US disclosed
US-7622583-B2 Heteroaryl sulfonamides and CCR2 CHEMOCENTRYX, INC. (US) 2009-11-24 US disclosed
US-20090163498-A1 Aryl Sulfonamides CHEMOCENTRYX, INC. (US) 2009-06-25 US disclosed
US-7420055-B2 Antagonists of the chemokine receptor 9 (CCR9); inhibit TECK ligand; antiinflammatory agents and immunoregulators; inflammatory bowel disease; (2-phenylsulfonamidophenyl)-pyridinyl-methanones; N-[4-chloro-2(pyridine4-carbonyl)-phenyl]4-morpholin-4-yl-benzenesulfonamide CHEMOCENTRYX, INC. (US) 2008-09-02 US disclosed
US-20080161345-A1 Aryl Sulfonamides CHEMOCENTRYX, INC. 2008-07-03 US disclosed
US-20070037794-A1 4-((5-Chloro-3-(4-methyl-3-trifluoromethylbenzenesulfonylamino)pyridin-2-yl)-oxo-)1H-pyrrolo(2,3-)pyridine;interfere with ligand (monocyte chemoatactic protein-1) for chemokine receptors (CCR2); antiinflammatory agents; immunomodulators; bactericides; viricides; fungicides CHEMOCENTRYX, INC. 2007-02-15 US disclosed
US-20070037794-A1 4-((5-Chloro-3-(4-methyl-3-trifluoromethylbenzenesulfonylamino)pyridin-2-yl)-oxo-)1H-pyrrolo(2,3-)pyridine;interfere with ligand (monocyte chemoatactic protein-1) for chemokine receptors (CCR2); antiinflammatory agents; immunomodulators; bactericides; viricides; fungicides CHEMOCENTRYX, INC. 2007-02-15 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 (10 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-20070037794-A1 4-((5-Chloro-3-(4-methyl-3-trifluoromethylbenzenesulfonylamino)pyridin-2-yl)-oxo-)1H-pyrrolo(2,3-)pyridine;interfere with ligand (monocyte chemoatactic protein-1) for chemokine receptors (CCR2); antiinflammatory agents; immunomodulators; bactericides; viricides; fungicides CCR2, CCR1, CCL2 TSHR 1824/4885ALDH1A1 1867/4885LMNA 4844/4885
US-20100056509-A1 HETEROARYL SULFONAMIDES AND CCR2 CCR2, CXCR2, CCR1 TSHR 1159/4885ALDH1A1 2327/4885LMNA 4631/4885
US-20150080351-A1 ARYL SULFONAMIDES CCR9, CCR1, CCR2 TSHR 1005/4885ALDH1A1 1655/4885LMNA 4484/4885
US-20100234364-A1 CCR2 INHIBITORS AND METHODS OF USE THEREOF CCR2, CCR9, CCR1 TSHR 1538/4885ALDH1A1 1572/4885LMNA 4007/4885
US-20150031713-A1 ARYL METHYL BENZOQUINAZOLINONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS CHRM1, OPRL1, OPRM1 TSHR 587/4885ALDH1A1 2154/4885LMNA 3794/4885
US-20140031348-A1 HETEROARYL SULFONAMIDES AND CCR2/CCR9 CCR2, CCR9, CCR1 TSHR 1094/4885ALDH1A1 2834/4885LMNA 4645/4885
US-20090163498-A1 Aryl Sulfonamides CCR9, CCR1, CCR2 TSHR 1005/4885ALDH1A1 1655/4885LMNA 4484/4885
US-20170095458-A1 HETEROARYL SULFONAMIDES AND CCR2/CCR9 CCR2, CCR9, CCR1 TSHR 1094/4885ALDH1A1 2834/4885LMNA 4645/4885
US-20080161345-A1 Aryl Sulfonamides CCR2, CCL2, CX3CR1 TSHR 841/4885ALDH1A1 1258/4885LMNA 4876/4885
US-20160229813-A1 ARYL METHYL BENZOQUINAZOLINONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS CHRM1, OPRL1, OPRM1 TSHR 587/4885ALDH1A1 2154/4885LMNA 3794/4885

“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.