SCHEMBL4444184

SCHEMBL4444184

O=C1NCCCn2nc3c(c21)CCc1cnc(-c2cccc([N+](=O)[O-])c2)cc1-3

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPKAPK2 P49137 6/20 0.40
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
BCHE P06276 1/20 0.38
ACHE P22303 1/20 0.38
IDO1 P14902 1/20 0.37
MET P08581 1/20 0.37
TDP2 O95551 3/20 0.36
CCNA2 P20248 1/20 0.36
CDK2 P24941 1/20 0.36
CCNA1 P78396 1/20 0.36
TOP1 P11387 1/20 0.36
GSK3B P49841 1/20 0.35
KMT2A Q03164 1/20 0.35
MAPT P10636 1/20 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
SCHEMBL4260865 0.86 MAPKAPK2 (0.41) MAPKAPK2
SCHEMBL6787144 0.84 MEN1 (0.39) ACHEMETTDP2KMT2AMAPT
SCHEMBL4262262 0.83 MAPKAPK2 (0.40) MAPKAPK2CCNA2CDK2
SCHEMBL4264457 0.82 MAPKAPK2 (0.41) MAPKAPK2
Trifluoroacetic Acid SCHEMBL4260056 0.81 KDM1A (0.37) NPC1RAB9AMETTDP2CCNA2
Bromide SCHEMBL1655247 0.81 TDP2 (0.37) METTDP2GSK3BKMT2AMAPT
SCHEMBL4260901 0.81 MAPKAPK2 (0.39) MAPKAPK2GSK3B
SCHEMBL1660776 0.80 MAPKAPK2 (0.43) MAPKAPK2CDK2
SCHEMBL4260060 0.80 ALPL (0.34) METTDP2CCNA2CDK2CCNA1
SCHEMBL4442281 0.79 PARP10 (0.46) MAPKAPK2TDP2GSK3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 US claimed
US-9023787-B2 MAPKAP kinase-2 as a specific target for blocking proliferation of P53-defective MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-05-05 US disclosed
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-02-06 US disclosed
US-20120252737-A1 Methods for Diagnosing and Treating Cancer MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-10-04 US disclosed
US-20090181468-A1 Methods and compositions for treating cellular proliferative diseases YAFFE MICHAEL B 2009-07-16 US disclosed
US-20060115453-A1 Methods and compositions for treating cellular proliferative diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-06-01 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 (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-20060115453-A1 Methods and compositions for treating cellular proliferative diseases MKI67, TP53, CCNC MAPKAPK2 1486/4885NPC1 112/4885RAB9A 2326/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 MAPKAPK2 1/4885NPC1 2319/4885RAB9A 2551/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 MAPKAPK2 2/4885NPC1 4242/4885RAB9A 2148/4885

“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.