SCHEMBL3752886

SCHEMBL3752886

O=[N+]([O-])c1ccc(-n2cc(Cl)nn2)cc1

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.47
KEAP1 Q14145 3/20 0.46
NFE2L2 Q16236 3/20 0.46
PTGS2 P35354 1/20 0.44
KMT2A Q03164 2/20 0.43
MEN1 O00255 1/20 0.43
PKM P14618 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
AMY1A P0DUB6 1/20 0.42
ADORA3 P0DMS8 1/20 0.42
ADORA1 P30542 1/20 0.42
KAT2B Q92831 1/20 0.42
TGM2 P21980 1/20 0.41
MAPT P10636 1/20 0.41
TRPV1 Q8NER1 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
SCHEMBL29124528 0.83 PTGS2 (0.52) HTTKEAP1NFE2L2PTGS2AMY1A
SCHEMBL27340987 0.80 HTT (0.59) HTTKEAP1NFE2L2PTGS2KMT2A
SCHEMBL12156465 0.79 P2RX7 (0.60) HTTKEAP1NFE2L2PTGS2KMT2A
SCHEMBL3753209 0.78 HTT (0.49) HTTKEAP1NFE2L2PTGS2KMT2A
SCHEMBL5924379 0.76 CA2 (0.62) PTGS2AMY1ATRPV1
SCHEMBL5924217 0.76 CA12 (0.61) PTGS2MAPT
SCHEMBL17978576 0.76 PTGS2 (0.52) HTTKEAP1NFE2L2PTGS2AMY1A
SCHEMBL2587519 0.76 HTT (0.44) HTTKEAP1NFE2L2PTGS2KMT2A
SCHEMBL25045147 0.76 NOTUM (0.59) PTGS2SMN1; SMN2MAPT
SCHEMBL21814340 0.75 KEAP1 (0.73) KEAP1NFE2L2PTGS2PKMSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150232429-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS THE SCRIPPS RESEARCH INSTITUTE 2015-08-20 US disclosed
US-9018205-B2 Substituted pyrimidinyl-amines as protein kinase inhibitors THE SCRIPPS RESEARCH INSTITUTE (US) 2015-04-28 US disclosed
EP-2200436-B1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS SCRIPPS RESEARCH INST (US) 2015-01-21 EP disclosed
US-8530480-B2 Substituted pyrimidinyl-amines as protein kinase inhibitors THE SCRIPPS RESEARCH INSTITUTE (US) 2013-09-10 US disclosed
US-20130231336-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS THE SCRIPPS RESEARCH INSTITUTE (US) 2013-09-05 US disclosed
US-20100298312-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS THE SCRIPPS RESEARCH INSTITUTE (US) 2010-11-25 US disclosed
EP-2200436-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS The Scripps Research Institute (US) 2010-06-30 EP disclosed
WO-2009032861-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS THE SCRIPPS RESEARCH INSTITUTE (US) 2009-03-12 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-20130231336-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS MAP3K20, MAP3K5, MAP3K7 HTT 3261/4885KEAP1 794/4885NFE2L2 2185/4885
US-20100298312-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS MAP3K20, MAP3K5, MAP3K7 HTT 3261/4885KEAP1 794/4885NFE2L2 2185/4885
US-20150232429-A1 SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS MAP3K20, MAP3K5, MAP3K7 HTT 3261/4885KEAP1 794/4885NFE2L2 2185/4885

“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.