SCHEMBL86606

SCHEMBL86606

COc1c(OCCCC(=O)N2CCOCC2)ccc2c1N=C(/C=C(\O)c1cccnc1)N1CCN=C21

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.42
HTT P42858 1/20 0.40
RAB9A P51151 3/20 0.38
KDM4E B2RXH2 3/20 0.38
HPGD P15428 2/20 0.38
NPC1 O15118 1/20 0.38
GLA P06280 1/20 0.38
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
GAA P10253 2/20 0.34
POLB P06746 1/20 0.34
USP2 O75604 1/20 0.33
PIK3CB P42338 3/20 0.33
LMNA P02545 1/20 0.32
TP53 P04637 1/20 0.32
STAT3 P40763 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
NPSR1 Q6W5P4 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
SCHEMBL82130 1.00 ALDH1A1 (0.42) ALDH1A1HTTRAB9AKDM4EHPGD
SCHEMBL82131 1.00 ALDH1A1 (0.42) ALDH1A1HTTRAB9AKDM4EHPGD
SCHEMBL29475030 1.00 ALDH1A1 (0.42) ALDH1A1HTTRAB9AKDM4EHPGD
SCHEMBL14041088 0.93 KMT2A (0.37) ALDH1A1HTTRAB9AKDM4EHPGD
SCHEMBL86607 0.92 HTT (0.48) ALDH1A1HTTKDM4EHPGDCYP3A4
SCHEMBL15119595 0.90 TBXAS1 (0.33) ALDH1A1KDM4ECYP1A2CYP3A4POLB
SCHEMBL29475066 0.90 TBXAS1 (0.37) ALDH1A1KDM4ECYP1A2CYP3A4
SCHEMBL82583 0.90 TBXAS1 (0.37) ALDH1A1KDM4ECYP1A2CYP3A4
SCHEMBL82584 0.90 TBXAS1 (0.37) ALDH1A1KDM4ECYP1A2CYP3A4
Hydrochloric Acid SCHEMBL83472 0.89 TBXAS1 (0.36) ALDH1A1KDM4ECYP1A2CYP3A4

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 ALDH1A1 4300/4885HTT 2034/4885RAB9A 1543/4885
US-20130184270-A1 SUBSTITUTED 2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLINE-CONTAINING COMBINATIONS KIT, CSNK2A1, CSNK1A1 ALDH1A1 798/4885HTT 3020/4885RAB9A 2541/4885

“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.