SCHEMBL4954191

SCHEMBL4954191

Nc1nc(CCC2CCCCC2)nc2nc(Br)[nH]c12

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 1/20 0.39
ADORA2A P29274 1/20 0.38
ADORA1 P30542 1/20 0.38
POLB P06746 1/20 0.35
GAA P10253 1/20 0.35
CCNA2 P20248 4/20 0.35
CDK2 P24941 4/20 0.35
CDK1 P06493 3/20 0.35
CCNB1 P14635 3/20 0.35
CCNA1 P78396 1/20 0.33
PRKACA P17612 1/20 0.32
TLR7 Q9NYK1 1/20 0.30

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
SCHEMBL4956728 0.84 CCNA2 (0.39) HRH4POLBGAACCNA2CDK2
SCHEMBL5366207 0.84 HRH4 (0.39) HRH4POLBGAACCNA2CDK2
SCHEMBL4956727 0.82 CCNA2 (0.39) HRH4POLBGAACCNA2CDK2
SCHEMBL5361170 0.78 HRH4 (0.39) HRH4POLBGAATLR7
SCHEMBL4958939 0.76 HRH4 (0.36) HRH4CCNA2CDK2CDK1CCNB1
SCHEMBL5358288 0.73 ALDH1A1 (0.34) HRH4CCNA2CDK2CDK1CCNB1
SCHEMBL4954810 0.72 CCNA2 (0.36) HRH4CCNA2CDK2CDK1CCNB1
SCHEMBL5368162 0.72 CCNA2 (0.36) HRH4CCNA2CDK2CDK1CCNB1
SCHEMBL17847281 0.69 ADORA2A (0.40) ADORA2AADORA1PRKACA
SCHEMBL5133438 0.65 ADORA2A (0.55) ADORA2AADORA1PRKACA

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1060182-B1 NOVEL PRODRUGS FOR PHOSPHORUS-CONTAINING COMPOUNDS METABASIS THERAPEUTICS INC (US) 2012-12-19 EP disclosed
US-7351399-B2 Prodrugs for phosphorus-containing compounds METABASIS THERAPEUTICS, INC. (US) 2008-04-01 US disclosed
US-7285543-B2 Purine inhibitors of fructose-1,6-bisphosphatase METABASIS THERAPEUTICS, INC. (US) 2007-10-23 US disclosed
US-20050288240-A1 Novel-prodrugs for phosphorus-containing compounds ERION MARK D 2005-12-29 US disclosed
US-20050277619-A1 Novel purine inhibitors of fructose-1,6-bisphosphatase DANG QUN 2005-12-15 US disclosed
US-6967193-B1 Purine inhibitors of fructose-1,6-bisphosphatase METABASIS THERAPEUTICS, INC. (US) 2005-11-22 US disclosed
US-6946115-B2 Prodrugs for phosphorus-containing compounds METABASIS THERAPEUTICS, INC. (US) 2005-09-20 US disclosed
US-20020052345-A1 Novel prodrugs for phosphorus-containing compounds METABASIS THERAPEUTICS, INC. 2002-05-02 US disclosed
US-6312662-B1 CONVERSION BY HUMAN LIVER MICROSOMES TO MPO3H2 METABASIS THERAPEUTICS, INC. 2001-11-06 US disclosed
US-6284748-B1 ANTIDIABETIC AGENT METABASIS THERAPEUTICS, INC. 2001-09-04 US disclosed
WO-1998039344-A9 NOVEL PURINE INHIBITORS OF FRUCTOSE-1,6-BISPHOSPHATASE 1999-01-21 WO disclosed
WO-1998039344-A1 NOVEL PURINE INHIBITORS OF FRUCTOSE-1,6-BISPHOSPHATASE METABASIS THERAPEUTICS, INC. (US) 1998-09-11 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 (3 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-20050288240-A1 Novel-prodrugs for phosphorus-containing compounds HCRTR2, CYP2R1, SLC22A8 HRH4 1851/4885ADORA2A 320/4885ADORA1 1115/4885
US-20050277619-A1 Novel purine inhibitors of fructose-1,6-bisphosphatase FBP1, PNP, PPA1 HRH4 3043/4885ADORA2A 319/4885ADORA1 127/4885
US-20020052345-A1 Novel prodrugs for phosphorus-containing compounds CCRL2, CCR4, ALK HRH4 2050/4885ADORA2A 585/4885ADORA1 1039/4885

“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.