SCHEMBL3079997

SCHEMBL3079997

N#Cc1c[nH]c(=O)c2sccc12

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NEK1 Q96PY6 1/20 0.42
DPYD Q12882 1/20 0.42
IMPDH2 P12268 1/20 0.41
IMPDH1 P20839 1/20 0.41
MCL1 Q07820 9/20 0.39
KDM4E B2RXH2 3/20 0.39
ALDH1A1 P00352 1/20 0.39
HPGD P15428 1/20 0.39
PDPK1 O15530 1/20 0.39
PARP1 P09874 1/20 0.39
DYRK1A Q13627 3/20 0.38
PIK3CD O00329 1/20 0.37
PIK3CA P42336 1/20 0.37
PIK3CB P42338 1/20 0.37
LRRK2 Q5S007 1/20 0.37

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
SCHEMBL3069636 0.86 DPYD (0.42) NEK1DPYDIMPDH2IMPDH1MCL1
SCHEMBL5241735 0.73 PARP1 (0.42) NEK1KDM4EALDH1A1PDPK1PARP1
SCHEMBL3997640 0.72 DPYD (0.38) NEK1DPYDIMPDH2IMPDH1MCL1
SCHEMBL3359768 0.72 IMPDH2 (0.41) NEK1DPYDIMPDH2IMPDH1MCL1
SCHEMBL19631236 0.71 NEK1 (0.37) NEK1IMPDH2IMPDH1KDM4EALDH1A1
SCHEMBL11025589 0.71 IMPDH2 (0.60) DPYDIMPDH2IMPDH1MCL1KDM4E
SCHEMBL29196577 0.70 KDM4E (0.53) KDM4EALDH1A1PDPK1PARP1DYRK1A
SCHEMBL3086572 0.70 DPYD (0.40) DPYDIMPDH2IMPDH1MCL1KDM4E
SCHEMBL32666747 0.68 PARP1 (0.38) NEK1KDM4EALDH1A1PDPK1PARP1
SCHEMBL389138 0.66 PARP1 (0.41) NEK1MCL1ALDH1A1PDPK1PARP1

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-20100226917-A1 METHODS FOR THE TREATMENT OF HEMATOLOGIC MALIGNANCIES ASTRAZENECA AB (SE) 2010-09-09 US disclosed
EP-2144630-A2 CHK1 INHIBITORS WITH B CELL DEPLETING ANTIBODIES FOR THE TREATMENT OF HEMATOLOGIC MALIGNANCIES AstraZeneca AB (SE) 2010-01-20 EP disclosed
US-20090275570-A1 SUBSTITUTED HETEROCYCLES AND THEIR USE AS CHK1, PDK1 AND PAK INHIBITORS ASTRAZENECA AB (SE) 2009-11-05 US disclosed
WO-2008132500-A2 CHKL INHIBITORS WITH B CELL DEPLETING ANTIBODIES FOR THE TREATMENT OF HEMATOLOGIC MALIGNANCIES ASTRAZENECA AB (SE) 2008-11-06 WO disclosed
EP-1869052-A1 SUBSTITUTED HETEROCYCLES AND THEIR USE AS CHK1, PDK1 AND PAK INHIBITORS AstraZeneca AB (SE) 2007-12-26 EP disclosed
WO-2006106326-A1 SUBSTITUTED HETEROCYCLES AND THEIR USE AS CHK1, PDK1 AND PAK INHIBITORS ASTRAZENECA AB (SE) 2006-10-12 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 (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-20090275570-A1 SUBSTITUTED HETEROCYCLES AND THEIR USE AS CHK1, PDK1 AND PAK INHIBITORS CHEK1, PDK1, CHEK2 NEK1 212/4885DPYD 511/4885IMPDH2 1339/4885
US-20100226917-A1 METHODS FOR THE TREATMENT OF HEMATOLOGIC MALIGNANCIES CHEK1, CHEK2, MCL1 NEK1 541/4885DPYD 1773/4885IMPDH2 2389/4885

“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.