SCHEMBL86848

SCHEMBL86848

COc1c(OCC(=O)OC(C)(C)C)ccc2c1N=C(/C=C(\O)c1cccnc1)N1CCN=C21

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.33
KDM4E B2RXH2 1/20 0.32
CYP1A1 P04798 2/20 0.32
CYP1A2 P05177 2/20 0.32
CYP1B1 Q16678 2/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
HTT P42858 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
POLB P06746 2/20 0.31
PKM P14618 1/20 0.31
DDB1 Q16531 1/20 0.31
CRBN Q96SW2 1/20 0.31
PIK3CB P42338 2/20 0.31
TSHR P16473 1/20 0.31
NPC1 O15118 1/20 0.31
MAPT P10636 1/20 0.31
RAB9A P51151 1/20 0.31

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
SCHEMBL82968 0.91 CYP1A1 (0.35) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL29475036 0.91 CYP1A1 (0.35) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL82967 0.91 CYP1A1 (0.35) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL86662 0.89 ALDH1A1 (0.38) ALDH1A1CYP3A4DDB1CRBNPIK3CB
SCHEMBL86386 0.89 HTT (0.36) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL82540 0.89 MEN1 (0.39) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL86794 0.89 ALDH1A1 (0.35) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL29475065 0.89 MEN1 (0.39) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL82541 0.89 MEN1 (0.39) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1
SCHEMBL86675 0.87 KMT2A (0.33) ALDH1A1KDM4ECYP1A1CYP1A2CYP1B1

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-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

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 ALDH1A1 4300/4885KDM4E 3603/4885CYP1A1 2686/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 ALDH1A1 798/4885KDM4E 4518/4885CYP1A1 395/4885

“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.