SCHEMBL86752

SCHEMBL86752

COC(=O)CCCOc1c(OC)ccc2c1N=C(/C=C(\O)c1cccnc1)N1CCN=C21

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 1/20 0.39
CYP1A1 P04798 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP1B1 Q16678 1/20 0.34
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
POLB P06746 2/20 0.33
KMT2A Q03164 2/20 0.33
MEN1 O00255 1/20 0.33
TSHR P16473 1/20 0.33
PDGFRB P09619 2/20 0.32
HTT P42858 1/20 0.32
TDP1 Q9NUW8 1/20 0.32

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
SCHEMBL80825 0.94 TBXAS1 (0.39) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
SCHEMBL80824 0.94 TBXAS1 (0.39) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
SCHEMBL86753 0.88 CYP1A1 (0.36) CYP1A1CYP1A2CYP3A4CYP2D6CYP1B1
SCHEMBL15119595 0.88 TBXAS1 (0.33) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
SCHEMBL82584 0.88 TBXAS1 (0.37) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
SCHEMBL82583 0.88 TBXAS1 (0.37) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
SCHEMBL29475066 0.88 TBXAS1 (0.37) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL83472 0.87 TBXAS1 (0.36) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL83473 0.87 TBXAS1 (0.36) TBXAS1CYP1A1CYP1A2CYP3A4CYP2D6
SCHEMBL82158 0.86 CYP1A1 (0.39) CYP1A1CYP1A2CYP3A4CYP2D6CYP1B1

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 10 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-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 TBXAS1 473/4885CYP1A1 2686/4885CYP1A2 2904/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 TBXAS1 2096/4885CYP1A1 395/4885CYP1A2 621/4885

“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.