SCHEMBL16824840

SCHEMBL16824840

NCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)O)CC1

nearest known ligand 0.63

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 10/20 0.53
LMNA P02545 5/20 0.53
MAPT P10636 3/20 0.51
SMN1; SMN2 Q16637 4/20 0.50
TDP1 Q9NUW8 3/20 0.49
DPP4 P27487 1/20 0.47
PAX8 Q06710 1/20 0.47
HPGD P15428 1/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
CYP2C19 P33261 1/20 0.47
HTT P42858 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
IDE P14735 1/20 0.46
GAA P10253 1/20 0.46

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
SCHEMBL16570120 0.88 LMNA (0.57) ALDH1A1LMNAMAPTSMN1; SMN2TDP1
SCHEMBL17958742 0.88 LMNA (0.57) ALDH1A1LMNAMAPTSMN1; SMN2TDP1
SCHEMBL16825024 0.83 ALDH1A1 (0.64) ALDH1A1LMNAMAPTSMN1; SMN2DPP4
SCHEMBL2530427 0.81 ALDH1A1 (0.72) ALDH1A1LMNAMAPTSMN1; SMN2HPGD
SCHEMBL2530426 0.81 ALDH1A1 (0.72) ALDH1A1LMNAMAPTSMN1; SMN2HPGD
SCHEMBL9391314 0.81 TDP1 (0.67) ALDH1A1LMNAMAPTSMN1; SMN2TDP1
SCHEMBL1025439 0.80 ALDH1A1 (0.53) ALDH1A1LMNAMAPTSMN1; SMN2TDP1
SCHEMBL6599002 0.80 ALDH1A1 (0.56) ALDH1A1LMNAMAPTSMN1; SMN2TDP1
SCHEMBL1498664 0.80 POLB (0.65) ALDH1A1LMNAMAPTTDP1DPP4
SCHEMBL6599004 0.80 ALDH1A1 (0.56) ALDH1A1LMNAMAPTSMN1; SMN2TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9850247-B2 Pyrimidopyrimidinones useful as Wee-1 kinase inhibitors ALMAC HOUSE (GB) 2017-12-26 US disclosed
EP-3083625-B1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS ALMAC DISCOVERY LTD (GB) 2017-11-01 EP disclosed
US-20160318936-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS ALMAC DISCOVERY LIMITED (GB) 2016-11-03 US disclosed
EP-3083625-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS Almac Discovery Limited (GB) 2016-10-26 EP disclosed
WO-2015092431-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS ALMAC DISCOVERY LIMITED (GB) 2015-06-25 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-20160318936-A1 PYRIMIDOPYRIMIDINONES USEFUL AS WEE-1 KINASE INHIBITORS WEE1, WEE2, NME1 ALDH1A1 1940/4885LMNA 3631/4885MAPT 3728/4885

“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.