SCHEMBL4720018

SCHEMBL4720018

c1ccc(NCC2CCNCC2)nc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 2/20 0.51
IRAK4 Q9NWZ3 1/20 0.51
GPR39 O43194 3/20 0.50
GRIN2B Q13224 1/20 0.49
AXL P30530 1/20 0.46
FLT3 P36888 1/20 0.46
TYRO3 Q06418 1/20 0.46
MERTK Q12866 1/20 0.46
GAS6 Q14393 1/20 0.46
CXCR4 P61073 1/20 0.46
FABP1 P07148 1/20 0.45
FABP6 P51161 1/20 0.45
KDM1A O60341 2/20 0.43
MAOB P27338 2/20 0.43
MAOA P21397 1/20 0.43
PAK4 O96013 1/20 0.43
PAK1 Q13153 1/20 0.43
CYP1A2 P05177 1/20 0.42
PRMT5 O14744 1/20 0.42
BRD4 O60885 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
SCHEMBL797462 0.88 GPR39 (0.60) HRH4GPR39GRIN2BCXCR4FABP1
SCHEMBL17700541 0.85 GPR39 (0.54) GPR39GRIN2BCXCR4FABP1FABP6
SCHEMBL5879518 0.84 CYP1A2 (0.47) AXLFLT3TYRO3MERTKGAS6
SCHEMBL17700175 0.83 GPR39 (0.56) GPR39GRIN2BCXCR4FABP1FABP6
SCHEMBL4522025 0.83 CXCR4 (0.49) HRH4GPR39GRIN2BCXCR4FABP1
Hydrochloric Acid SCHEMBL30585800 0.82 CXCR4 (0.47) HRH4GPR39GRIN2BCXCR4FABP1
Hydrochloric Acid SCHEMBL21641198 0.82 CXCR4 (0.47) HRH4GPR39GRIN2BCXCR4FABP1
SCHEMBL30794445 0.81 HIF1A (0.51) GPR39GRIN2BCXCR4FABP1FABP6
SCHEMBL17700171 0.81 HIF1A (0.51) GPR39GRIN2BCXCR4FABP1FABP6
SCHEMBL761678 0.80 HRH4 (0.54) HRH4IRAK4GRIN2BAXLFLT3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8349839-B2 Inhibitors of HIV replication BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-08 US disclosed
WO-2011079274-A1 AMINOPYRIMIDINE KINASE INHIBITORS Jasco Pharmaceuticals, LLC (US) 2011-06-30 WO disclosed
WO-2010115264-A1 INHIBITORS OF HIV REPLICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-14 WO disclosed
US-20100261714-A1 INHIBITORS OF HIV REPLICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-14 US disclosed
US-7763621-B2 Vitronectin receptor antagonist derivatives, method for preparing same, use thereof as medicines and pharmaceutical compositions containing same GALAPAGOS SAS (FR) 2010-07-27 US disclosed
US-7763621-B2 Vitronectin receptor antagonist derivatives, method for preparing same, use thereof as medicines and pharmaceutical compositions containing same GALAPAGOS SAS (FR) 2010-07-27 US disclosed
US-7582640-B2 Vitronectin receptor antagonist derivatives, method for preparing same, use thereof as medicines and pharmaceutical compositions containing same GALAPAGOS SAS (FR) 2009-09-01 US disclosed
US-7582640-B2 Vitronectin receptor antagonist derivatives, method for preparing same, use thereof as medicines and pharmaceutical compositions containing same GALAPAGOS SAS (FR) 2009-09-01 US disclosed
EP-2070914-A1 New antagonist derivatives of the vitronectin receiver, method for preparing same, application of same as medicine and pharmaceutical compositions containing them Galapagos SAS (FR) 2009-06-17 EP disclosed
US-20090149476-A1 Novel vitronectin receptor antagonist derivatives, method for preparing same, use thereof as medicines and pharmaceutical compositions containing same GALAPAGOS SAS 2009-06-11 US disclosed
WO-2003066624-A1 PYRIMIDINONESULFAMOYLUREAS AS INTEGRIN LIGANDS ABBOTT GMBH & CO. KG (DE) 2003-08-14 WO disclosed
EP-1286673-A2 LIGANDS OF INTEGRIN RECEPTORS Basf Aktiengesellschaft (DE) 2003-03-05 EP disclosed
US-6514964-B1 Treating diseases, conditions or disorders mediated by integrin receptors, such as vitronectin and fibronectin receptors AMGEN INC. 2003-02-04 US disclosed
CN-1374960-A novel integrin receptor antagonists BASF AG (DE) 2002-10-16 CN disclosed
EP-1216230-A2 FUSED CYCLOHEPTANE AND FUSED AZACYCLOHEPTANE COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR ANTAGONISTS Amgen Inc. (US) 2002-06-26 EP disclosed
CN-1353706-A Integrin receptor ligands BASF AG (DE) 2002-06-12 CN disclosed
EP-1171435-A2 PYRIMIDINE-2-ONE DERIVATIVES AS INTEGRIN RECEPTOR LIGANDS BASF AKTIENGESELLSCHAFT (DE) 2002-01-16 EP disclosed
WO-2001093840-A2 LIGANDS OF INTEGRIN RECEPTORS BASF AG (DE) 2001-12-13 WO disclosed
WO-2001023357-A2 FUSED CYCLOHEPTANE AND FUSED AZACYCLOHEPTANE COMPOUNDS AND THEIR USE AS INTEGRIN RECEPTOR ANTAGONISTS AMGEN INC. (US) 2001-04-05 WO disclosed
WO-2000061551-A2 PYRIMIDINE-2-ONE DERIVATIVES AS INTEGRIN RECEPTOR LIGANDS BASF AKTIENGESELLSCHAFT (DE) 2000-10-19 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 (2 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-20090149476-A1 Novel vitronectin receptor antagonist derivatives, method for preparing same, use thereof as medicines and pharmaceutical compositions containing same ADGRF1, C5AR2, ADGRE5 HRH4 177/4885IRAK4 1418/4885GPR39 103/4885
US-20100261714-A1 INHIBITORS OF HIV REPLICATION RTF2, POLR1A, REV1 HRH4 1546/4885IRAK4 2365/4885GPR39 4445/4885

“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.