SCHEMBL86455

SCHEMBL86455

COc1ccc2c(c1)C1=NCCN1C(/C=C(\O)c1cccnc1)=N2

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.41
HDAC8 Q9BY41 2/20 0.41
HDAC4 P56524 1/20 0.41
ALDH1A1 P00352 1/20 0.40
KMT2A Q03164 2/20 0.38
ABL1 P00519 1/20 0.37
BCR P11274 1/20 0.37
LMNA P02545 1/20 0.36
CYP19A1 P11511 1/20 0.36
PTAFR P25105 1/20 0.36
CYP1A1 P04798 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP1B1 Q16678 1/20 0.36
POLB P06746 1/20 0.36
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
KLK7 P49862 1/20 0.35
RXFP1 Q9HBX9 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
SCHEMBL81929 0.87 POLB (0.38) TDP1ALDH1A1PTAFRCYP1A1CYP1A2
SCHEMBL29475063 0.87 POLB (0.38) TDP1ALDH1A1PTAFRCYP1A1CYP1A2
SCHEMBL81928 0.87 POLB (0.38) TDP1ALDH1A1PTAFRCYP1A1CYP1A2
SCHEMBL82378 0.87 POLB (0.38) TDP1ALDH1A1PTAFRCYP1A1CYP1A2
SCHEMBL86459 0.87 HDAC8 (0.38) HDAC8ALDH1A1KMT2ALMNACYP19A1
Hydrochloric Acid SCHEMBL82886 0.86 POLB (0.38) TDP1ALDH1A1PTAFRCYP1A1CYP1A2
Hydrochloric Acid SCHEMBL82887 0.86 POLB (0.38) TDP1ALDH1A1PTAFRCYP1A1CYP1A2
SCHEMBL86837 0.86 PTAFR (0.36) TDP1KMT2APTAFRCYP1A1CYP1A2
SCHEMBL86456 0.85 HDAC8 (0.38) TDP1HDAC8HDAC4ALDH1A1LMNA
SCHEMBL86925 0.85 PKM (0.42) HDAC8HDAC4ALDH1A1LMNAPTAFR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-07-18 US disclosed
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-07-18 US disclosed
US-8129386-B2 Fused azole-pyrimidine derivatives BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-03-06 US disclosed
US-8129386-B2 Fused azole-pyrimidine derivatives BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-03-06 US disclosed
EP-2042504-B1 Fused azole-pyrimidine derivatives BAYER SCHERING PHARMA AG (DE) 2011-06-01 EP disclosed
US-20090270388-A1 FUSED AZOLE-PYRIMIDINE DERIVATIVES BAYER PHARMACEUTICALS CORPORATION (US) 2009-10-29 US disclosed
US-20090270388-A1 FUSED AZOLE-PYRIMIDINE DERIVATIVES BAYER PHARMACEUTICALS CORPORATION (US) 2009-10-29 US disclosed
EP-2042504-A1 Fused azole-pyrimidine derivatives Bayer HealthCare AG (DE) 2009-04-01 EP disclosed
US-7511041-B2 Fused azole-pyrimidine derivatives BAYER PHARMACEUTICALS CORPORATION (US) 2009-03-31 US disclosed
US-7511041-B2 Fused azole-pyrimidine derivatives BAYER PHARMACEUTICALS CORPORATION (US) 2009-03-31 US disclosed
EP-1549652-B1 FUSED AZOLE-PYRIMIDINE DERIVATIVES BAYER HEALTHCARE AG (DE) 2008-10-22 EP 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-20090270388-A1 FUSED AZOLE-PYRIMIDINE DERIVATIVES PIK3CA, PIK3CD, PIK3R5 TDP1 1233/4885HDAC8 2721/4885HDAC4 1978/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 TDP1 2149/4885HDAC8 1788/4885HDAC4 2855/4885

“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.