SCHEMBL656249

SCHEMBL656249

O=C1Nc2ncccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 5/20 0.46
CCR1 P32246 4/20 0.44
OPRL1 P41146 2/20 0.44
DRD2 P14416 5/20 0.44
CCR3 P51677 2/20 0.44
KDM4E B2RXH2 1/20 0.43
ADRA2A P08913 2/20 0.42
DRD4 P21917 2/20 0.42
HRH2 P25021 2/20 0.42
SLC6A4 P31645 2/20 0.42
ADRA1A P35348 2/20 0.42
KCNH2 Q12809 2/20 0.42
SCN5A Q14524 2/20 0.42
ADRA2B P18089 1/20 0.42
ADRA2C P18825 1/20 0.42
HRH1 P35367 1/20 0.42
HRH3 Q9Y5N1 1/20 0.42
MEN1 O00255 1/20 0.42
CES2 O00748 1/20 0.42
SLC22A1 O15245 1/20 0.42

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
SCHEMBL656248 1.00 OPRM1 (0.46) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL653971 0.88 OPRM1 (0.50) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL653972 0.88 OPRM1 (0.50) OPRM1CCR1OPRL1DRD2CCR3
Hydrochloric Acid SCHEMBL654844 0.87 OPRM1 (0.49) OPRM1CCR1OPRL1DRD2CCR3
Hydrochloric Acid SCHEMBL654845 0.87 OPRM1 (0.49) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL12121941 0.85 OPRM1 (0.48) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL652349 0.85 CCR1 (0.47) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL652348 0.85 CCR1 (0.47) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL10287875 0.85 DRD2 (0.50) OPRM1CCR1OPRL1DRD2CCR3
SCHEMBL654367 0.80 CCR1 (0.56) OPRM1CCR1OPRL1DRD2CCR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9663537-B2 Chemokine receptor antagonists and methods of use MILLENNIUM PHARMACEUTICALS, INC. (US) 2017-05-30 US disclosed
US-20160031908-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF KYOWA HAKKO KOGYO CO., LTD. (JP) 2016-02-04 US disclosed
US-20140371207-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF KYOWA HAKKO KIRIN CO., LTD. (JP) 2014-12-18 US disclosed
US-8653096-B2 Chemokine receptor antagonists and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-02-18 US disclosed
US-20120046311-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF KYOWA HAKKO KOGYO CO., LTD. (JP) 2012-02-23 US disclosed
US-8058287-B2 Chemokine receptor antagonists and methods of use therefor MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-11-15 US disclosed
EP-2286811-A1 Chemokine receptor antagonists and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2011-02-23 EP disclosed
US-20090281081-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREFOR KYOWA HAKKO KOGYO CO., LTD. (JP) 2009-11-12 US disclosed
US-7541365-B2 Chemokine receptor antagonists and methods of use therefor MILLENNIUM PHARMACEUTICALS, INC. (US) 2009-06-02 US disclosed
US-7271176-B2 Chemokine receptor antagonists and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-09-18 US disclosed
EP-1688418-A2 Chemokine receptor antagonists and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-08-09 EP disclosed
US-20050070549-A1 Chemokine receptor antagonists and methods of use thereof KYOWA HAKKO KOGYO CO., LTD. (JP) 2005-03-31 US disclosed
EP-1448566-A2 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2004-08-25 EP disclosed
US-6613905-B1 Treating or preventing a disease associated with aberrant leukocyte recruitment and/or activation MILLENNIUM PHARMACEUTICALS, INC. 2003-09-02 US disclosed
WO-2003045942-A2 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2003-06-05 WO disclosed
US-20030045516-A1 Chemokine receptor antagonists and methods of use therefor MILLENNIUM PHARMACEUTICALS, INC. 2003-03-06 US disclosed
US-6509346-B2 Antiinflammatory agents MILLENNIUM PHARMACEUTICALS, INC. 2003-01-21 US disclosed
US-20020169155-A1 A nitrogen-ring containing triheterocyclic compound is useful for treating a disease associated with aberrant leukocyte recruitment and/or activation MILLENNIUM PHARMACEUTICALS, INC. 2002-11-14 US disclosed
US-20020119973-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREFOR MILLENNIUM PHARMACEUTICALS, INC. 2002-08-29 US disclosed
US-6329385-B1 ANTIINFLAMMATORY AGENTS, ANTIARTHRITIC AGENTS, VIRAL DISEASES AND GASTROINTESTINAL DISORDERS MILLENNIUM PHARMACEUTICALS, INC. 2001-12-11 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 (8 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-20020119973-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREFOR CCL11, ACKR3, CXCR4 OPRM1 666/4885CCR1 10/4885OPRL1 139/4885
US-20020169155-A1 A nitrogen-ring containing triheterocyclic compound is useful for treating a disease associated with aberrant leukocyte recruitment and/or activation NFATC1, ELANE, NCF1 OPRM1 1856/4885CCR1 9/4885OPRL1 585/4885
US-20090281081-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREFOR ACKR3, CCL11, CCR7 OPRM1 1015/4885CCR1 10/4885OPRL1 151/4885
US-20120046311-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF ACKR3, CCR2, CXCR2 OPRM1 549/4885CCR1 9/4885OPRL1 106/4885
US-20160031908-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF ACKR3, CCR2, CXCR2 OPRM1 549/4885CCR1 9/4885OPRL1 106/4885
US-20050070549-A1 Chemokine receptor antagonists and methods of use thereof ACKR3, CXCR2, CCL11 OPRM1 443/4885CCR1 4/4885OPRL1 86/4885
US-20140371207-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF ACKR3, CCR2, CXCR2 OPRM1 549/4885CCR1 9/4885OPRL1 106/4885
US-20030045516-A1 Chemokine receptor antagonists and methods of use therefor CCL11, ACKR3, CXCR4 OPRM1 686/4885CCR1 10/4885OPRL1 137/4885

“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.