SCHEMBL4064639

SCHEMBL4064639

Nc1nc(Nc2ccccn2)ncc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.52
ALDH1A1 P00352 3/20 0.52
NPC1 O15118 3/20 0.52
KDM4E B2RXH2 3/20 0.52
LMNA P02545 2/20 0.52
RAB9A P51151 2/20 0.52
MITF O75030 1/20 0.52
HTT P42858 1/20 0.52
NOD2 Q9HC29 1/20 0.52
MEN1 O00255 4/20 0.50
KMT2A Q03164 4/20 0.50
GSK3B P49841 3/20 0.49
GAA P10253 1/20 0.46
AURKA O14965 2/20 0.42
GSK3A P49840 2/20 0.42
CCNA2 P20248 2/20 0.41
CDK2 P24941 2/20 0.41
CCND3 P30281 2/20 0.41
CCNK O75909 1/20 0.41
CDK9 P50750 1/20 0.41

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
SCHEMBL4074730 0.78 GSK3B (0.47) MAPTNPC1LMNARAB9AMEN1
SCHEMBL4065020 0.76 CCND3 (0.43) HTTNOD2MEN1KMT2ACCNA2
SCHEMBL4065994 0.76 CCNA2 (0.45) ALDH1A1NPC1RAB9AHTTNOD2
SCHEMBL2950586 0.73 LMNA (0.42) MAPTALDH1A1NPC1LMNARAB9A
SCHEMBL29695546 0.73 NPC1 (0.62) MAPTALDH1A1NPC1KDM4ELMNA
SCHEMBL4065026 0.72 NPC1 (0.57) MAPTALDH1A1NPC1RAB9AMEN1
SCHEMBL29744982 0.72 MEN1 (0.71) MAPTALDH1A1NPC1KDM4ELMNA
SCHEMBL4810409 0.72 MEN1 (0.71) MAPTALDH1A1NPC1KDM4ELMNA
SCHEMBL4065163 0.72 CDK4 (0.58) MAPTCCNA2CDK2CCND3CCNK
SCHEMBL6804094 0.71 MAPT (0.60) MAPTALDH1A1NPC1KDM4ELMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1590341-B1 2-AMINOPYRIDINE SUBSTITUTED HETEROCYCLES AS INHIBITORS OF CELLULAR PROLIFERATION WARNER LAMBERT CO (US) 2009-06-17 EP claimed
US-20040236084-A1 E.g., 4-Cyclopentylamino-2-(5-piperazin-1-yl-pyridin-2-ylamino)-pyrimidine-5-carbonitrile; potent inhibitors of cyclin-dependent kinases useful in treating cell proliferative disorders PFIZER INC 2004-11-25 US claimed
EP-1590341-B1 2-AMINOPYRIDINE SUBSTITUTED HETEROCYCLES AS INHIBITORS OF CELLULAR PROLIFERATION WARNER LAMBERT CO (US) 2009-06-17 EP disclosed
WO-2009014642-A1 COMBINATION OF A DE NOVO PURINE BIOSYNTHESIS INHIBITOR AND A CYCLIN DEPENDENT KINASE INHIBITOR FOR THE TREATMENT OF CANCER AMGEN INC. (US) 2009-01-29 WO disclosed
US-20090030005-A1 Combinations for the treatment of cancer AMGEN INC. (US) 2009-01-29 US disclosed
EP-1740184-A1 COMBINATIONS OF SIGNAL TRANSDUCTION INHIBITORS Pfizer Products Incorporated (US) 2007-01-10 EP disclosed
EP-1590341-A1 2-AMINOPYRIDINE SUBSTITUTED HETEROCYCLES AS INHIBITORS OF CELLULAR PROLIFERATION WARNER-LAMBERT COMPANY (US) 2005-11-02 EP disclosed
WO-2005094830-A1 COMBINATIONS OF SIGNAL TRANSDUCTION INHIBITORS PFIZER PRODUCTS INC. (US) 2005-10-13 WO disclosed
US-20050222163-A1 Combinations of signal transduction inhibitors PFIZER INC 2005-10-06 US disclosed
US-20040236084-A1 E.g., 4-Cyclopentylamino-2-(5-piperazin-1-yl-pyridin-2-ylamino)-pyrimidine-5-carbonitrile; potent inhibitors of cyclin-dependent kinases useful in treating cell proliferative disorders PFIZER INC 2004-11-25 US disclosed
WO-2004065378-A1 2-AMINOPYRIDINE SUBSTITUTED HETEROCYCLES AS INHIBITORS OF CELLULAR PROLIFERATION WARNER-LAMBERT COMPANY LLC (US) 2004-08-05 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-20040236084-A1 E.g., 4-Cyclopentylamino-2-(5-piperazin-1-yl-pyridin-2-ylamino)-pyrimidine-5-carbonitrile; potent inhibitors of cyclin-dependent kinases useful in treating cell proliferative disorders CDK4, CCNA1, CCNI MAPT 4640/4885ALDH1A1 577/4885NPC1 4185/4885
US-20050222163-A1 Combinations of signal transduction inhibitors CDK4, CDK3, CDK2 MAPT 4530/4885ALDH1A1 1634/4885NPC1 4353/4885

“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.