SCHEMBL1840418

SCHEMBL1840418

N#Cc1ccc(-c2ccnc(N)c2[N+](=O)[O-])cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAP4K4 O95819 3/20 0.40
CARM1 Q86X55 1/20 0.39
PRMT1 Q99873 1/20 0.39
MAPT P10636 2/20 0.38
CYP3A4 P08684 2/20 0.38
NPC1 O15118 1/20 0.38
PKM P14618 1/20 0.38
MEN1 O00255 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2C19 P33261 1/20 0.38
KMT2A Q03164 1/20 0.38
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA9 Q16790 1/20 0.37
HTT P42858 2/20 0.37
KDM4E B2RXH2 1/20 0.37
MITF O75030 1/20 0.37
IKBKB O14920 2/20 0.36
CYP3A5 P20815 1/20 0.36

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
SCHEMBL18131070 0.81 HTT (0.46) MAP4K4MAPTCYP3A4MEN1CYP1A2
SCHEMBL1840937 0.80 MEN1 (0.48) MAPTCYP3A4PKMMEN1CYP1A2
SCHEMBL17555611 0.80 MAPT (0.44) MAPTCYP3A4MEN1CYP1A2CYP2C19
SCHEMBL27346509 0.77 CARM1 (0.39) MAP4K4CARM1PRMT1MAPTNPC1
SCHEMBL4930996 0.77 DYRK1A (0.44) MAP4K4MAPTMEN1KMT2AMAPKAPK2
SCHEMBL1840144 0.77 MAP4K4 (0.43) MAP4K4CYP3A4CA12CA1CA2
SCHEMBL8569914 0.75 MAPT (0.42) MAPTMEN1KMT2AHTTKDM4E
SCHEMBL30257901 0.74 PIK3CD (0.42) PRMT1MAPTCYP3A4MEN1CYP1A2
SCHEMBL13521522 0.74 MEN1 (0.35) MAPTCYP3A4NPC1PKMMEN1
SCHEMBL27350637 0.74 MAPT (0.35) MAPTHTTKDM4EMITFNOD2

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-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
CN-102143746-A CDK modulators EXELIXIS INC 2011-08-03 CN disclosed
EP-2320895-A2 CDK MODULATORS Exelixis, Inc. (US) 2011-05-18 EP disclosed
WO-2010003133-A2 CDK MODULATORS EXELIXIS INC. (US) 2010-01-07 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 (1 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-20110201599-A1 CDK Modulators CDK3, CDK1, CDKL1 MAP4K4 174/4885CARM1 226/4885PRMT1 303/4885

“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.