SCHEMBL1036653

SCHEMBL1036653

c1ccc2c(c1)CC1CNCC2O1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 2/20 0.45
CHRNA4 P43681 2/20 0.45
CHRNB4 P30926 1/20 0.38
CHRNA3 P32297 1/20 0.38
GRIN2D O15399 1/20 0.38
GRIN3B O60391 1/20 0.38
GRIN1 Q05586 1/20 0.38
GRIN2A Q12879 1/20 0.38
GRIN2B Q13224 1/20 0.38
GRIN2C Q14957 1/20 0.38
GRIN3A Q8TCU5 1/20 0.38
KMT2A Q03164 2/20 0.35
MEN1 O00255 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
HTR2A P28223 1/20 0.35
HTR2C P28335 1/20 0.35
HTR2B P41595 1/20 0.35
KDM1A O60341 2/20 0.33

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
SCHEMBL2061940 0.76 CHRNB4 (0.50) CHRNB2CHRNA4CHRNB4CHRNA3KMT2A
SCHEMBL7660405 0.75 CHRNB2 (0.42) CHRNB2CHRNA4GRIN2DGRIN3BGRIN1
SCHEMBL5693155 0.72 GRIN2D (0.43) CHRNB2CHRNA4GRIN2DGRIN3BGRIN1
Oxalic Acid SCHEMBL10470573 0.67 CHRNB4 (0.41) CHRNB2CHRNA4CHRNB4CHRNA3HTR2A
SCHEMBL1897659 0.64 HTR2C (0.59) CHRNB2CHRNA4CHRNB4CHRNA3GRIN2D
SCHEMBL9278829 0.64 HTR2C (0.59) CHRNB2CHRNA4CHRNB4CHRNA3GRIN2D
SCHEMBL22996317 0.63 CHRNB2 (0.40) CHRNB2CHRNA4CHRNB4CHRNA3KMT2A
Hydrochloric Acid SCHEMBL9672275 0.63 HTR2C (0.57) CHRNB2CHRNA4CHRNB4CHRNA3GRIN2D
SCHEMBL9660310 0.62 TSHR (0.52) KDM1A
SCHEMBL2370159 0.62 KMT2A (0.46) CHRNB2CHRNA4GRIN2DGRIN3BGRIN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030225053-A1 Compounds useful in treating cytokine mediated diseases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-12-04 US claimed
US-20030083333-A1 1,4-Disubstituted benzo-fused compounds BOEHRINGER INTELHEIM PHARMACEUTICALS, INC. 2003-05-01 US claimed
US-8859814-B2 Alpha-substituted N-sulfonyl gylcine amides antagonists of CCR10, compositions containing the same and methods for using them BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-10-14 US disclosed
EP-2294051-B1 ALPHA-SUBSTITUTED N-SULFONYL GYLCINE AMIDES ANTAGONISTS OF CCR10, COMPOSITIONS CONTAINING THE SAME AND METHODS FOR USING THEM BOEHRINGER INGELHEIM INT (DE) 2014-08-13 EP disclosed
US-8586748-B2 2-sulfonylamino-4-heteroaryl butyramide antagonists of CCR10 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-19 US disclosed
US-8063094-B2 Anti-cytokine heterocyclic compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-22 US disclosed
US-20110275612-A1 ALPHA-SUBSTITUTED N-SULFONYL GYLCINE AMIDES ANTAGONISTS OF CCR10, COMPOSITIONS CONTAINING THE SAME AND METHODS FOR USING THEM BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-10 US disclosed
US-20110275800-A1 2-SULFONYLAMINO-4-HETEROARYL BUTYRAMIDE ANTAGONISTS OF CCR10 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-10 US disclosed
US-20110053955-A1 ANTI-CYTOKINE HETEROCYCLIC COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-03 US disclosed
EP-2276731-A1 2-SULFONYLAMINO-4-HETEROARYL BUTYRAMIDE ANTAGONISTS OF CCR10 Boehringer Ingelheim International GmbH (DE) 2011-01-26 EP disclosed
US-7790712-B2 Substituted [1,4]diazepino[1,2-A]indoles and azepino[1,2-A]indoles as anti-cytokine inhibitors BOEHRINGER INGELHEIM PHARMACEUTICAL, INC. (US) 2010-09-07 US disclosed
US-7115644-B2 Heterocyclic compounds BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2006-10-03 US disclosed
EP-1497278-A1 HETEROCYCLIC AMIDE DERIVATIVES AS CYTOKINE INHIBITORS BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2005-01-19 EP disclosed
US-20040192748-A1 Heterocyclic compounds BOEHRINGER INGELHEIM PARMACEUTICALS, INC. 2004-09-30 US disclosed
US-6765009-B2 N-(5-TERT-BUTYL-3-(3-(4-((2-DIMETHYLAMINOMETHYL-PYRIDIN-4-YL) -PIPERAZIN-1-YL-METHYL) NAPHTHALEN-1-YL)UREIDO)-2-METHOXYPHENYL) METHANESULFONAMIDE FOR EXAMPLE; CYTOKINE INHIBITORS FOR TREATMENT OF INFLAMMATORY DISEASES BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-07-20 US disclosed
EP-1381592-A1 1,4-DISUBSTITUTED BENZO-FUSED COMPOUNDS BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2004-01-21 EP disclosed
US-20030225053-A1 Compounds useful in treating cytokine mediated diseases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-12-04 US disclosed
WO-2003087085-A1 HETEROCYCLIC AMIDE DERIVATIVES AS CYTOKINE INHIBITORS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2003-10-23 WO disclosed
US-20030083333-A1 1,4-Disubstituted benzo-fused compounds BOEHRINGER INTELHEIM PHARMACEUTICALS, INC. 2003-05-01 US disclosed
WO-2002083628-A1 1,4-DISUBSTITUTED BENZO-FUSED COMPOUNDS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2002-10-24 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 (6 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-20030083333-A1 1,4-Disubstituted benzo-fused compounds RELA, NFKBIA, NQO1 CHRNB2 4112/4885CHRNA4 3039/4885CHRNB4 3265/4885
US-20110053955-A1 ANTI-CYTOKINE HETEROCYCLIC COMPOUNDS MAPKAPK2, IL2, MAP3K2 CHRNB2 4423/4885CHRNA4 4845/4885CHRNB4 4802/4885
US-20110275612-A1 ALPHA-SUBSTITUTED N-SULFONYL GYLCINE AMIDES ANTAGONISTS OF CCR10, COMPOSITIONS CONTAINING THE SAME AND METHODS FOR USING THEM CCR10, CCR1, CCR3 CHRNB2 119/4885CHRNA4 95/4885CHRNB4 145/4885
US-20040192748-A1 Heterocyclic compounds IL1B, CCL5, IL4 CHRNB2 3662/4885CHRNA4 2868/4885CHRNB4 3294/4885
US-20030225053-A1 Compounds useful in treating cytokine mediated diseases IL6, IL1A, IL1B CHRNB2 4275/4885CHRNA4 3991/4885CHRNB4 4278/4885
US-20110275800-A1 2-SULFONYLAMINO-4-HETEROARYL BUTYRAMIDE ANTAGONISTS OF CCR10 CCR10, CCR1, CCR4 CHRNB2 845/4885CHRNA4 617/4885CHRNB4 999/4885

“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.