SCHEMBL654543

SCHEMBL654543

COc1ccc(C2(O)CCN(CCC=C3Cc4c(OC)cccc4Oc4ncccc43)CC2)cc1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.42
MEN1 O00255 1/20 0.42
LMNA P02545 1/20 0.42
KMT2A Q03164 1/20 0.42
SIGMAR1 Q99720 3/20 0.41
HTR1A P08908 1/20 0.41
ABCB1 P08183 2/20 0.40
SLC6A1 P30531 1/20 0.39
SLC6A12 P48065 1/20 0.39
SLC6A11 P48066 1/20 0.39
CCR1 P32246 1/20 0.37
ABCC1 P33527 1/20 0.35
ABCG2 Q9UNQ0 1/20 0.35
DRD2 P14416 4/20 0.35
DRD3 P35462 4/20 0.35
DRD4 P21917 3/20 0.35

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
SCHEMBL654541 1.00 ALDH1A1 (0.42) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL655739 0.94 SIGMAR1 (0.41) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL659579 0.94 SIGMAR1 (0.41) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL655740 0.94 SIGMAR1 (0.41) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL654122 0.94 SIGMAR1 (0.41) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL659581 0.94 SIGMAR1 (0.41) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL654120 0.94 SIGMAR1 (0.41) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL654157 0.93 DRD2 (0.42) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL654159 0.93 DRD2 (0.42) ALDH1A1MEN1LMNAKMT2ASIGMAR1
SCHEMBL653229 0.93 DRD2 (0.42) SIGMAR1HTR1AABCB1CCR1DRD2

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 18 patents. 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
US-20070060592-A1 heterocylic amines such as 2-(5-{3-[4-(4-Chloro-2-methyl-phenyl)-piperazin-1-yl]-propylidene}-5,11-dihydro-10-oxa-1-aza-dibenzo[a,d]cyclohepten-7-yl)-propan-2-ol, used for treating diseases associated with aberrant leukocyte recruitment and/or activation MILLENNIUM PHARMACEUTICALS, INC. 2007-03-15 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
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 (9 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 ALDH1A1 1533/4885MEN1 4193/4885LMNA 4647/4885
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 ALDH1A1 3606/4885MEN1 2347/4885LMNA 3144/4885
US-20090281081-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREFOR ACKR3, CCL11, CCR7 ALDH1A1 2010/4885MEN1 4167/4885LMNA 4640/4885
US-20120046311-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF ACKR3, CCR2, CXCR2 ALDH1A1 2146/4885MEN1 4716/4885LMNA 4626/4885
US-20160031908-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF ACKR3, CCR2, CXCR2 ALDH1A1 2146/4885MEN1 4716/4885LMNA 4626/4885
US-20050070549-A1 Chemokine receptor antagonists and methods of use thereof ACKR3, CXCR2, CCL11 ALDH1A1 1086/4885MEN1 4609/4885LMNA 4653/4885
US-20140371207-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF ACKR3, CCR2, CXCR2 ALDH1A1 2146/4885MEN1 4716/4885LMNA 4626/4885
US-20030045516-A1 Chemokine receptor antagonists and methods of use therefor CCL11, ACKR3, CXCR4 ALDH1A1 1478/4885MEN1 4202/4885LMNA 4648/4885
US-20070060592-A1 heterocylic amines such as 2-(5-{3-[4-(4-Chloro-2-methyl-phenyl)-piperazin-1-yl]-propylidene}-5,11-dihydro-10-oxa-1-aza-dibenzo[a,d]cyclohepten-7-yl)-propan-2-ol, used for treating diseases associated with aberrant leukocyte recruitment and/or activation THPO, NFATC1, HPGDS ALDH1A1 389/4885MEN1 4673/4885LMNA 4441/4885

“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.