SCHEMBL14029905

SCHEMBL14029905

COCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=S)n1CCCN1CCOCC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.41
MAPK1 P28482 2/20 0.41
MEN1 O00255 2/20 0.41
ALDH1A1 P00352 5/20 0.39
LMNA P02545 4/20 0.39
HPGD P15428 3/20 0.39
TSHR P16473 2/20 0.39
KDM4E B2RXH2 1/20 0.39
HSP90AA1 P07900 1/20 0.39
HSP90AB1 P08238 1/20 0.39
HSD17B10 Q99714 2/20 0.38
GLA P06280 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
CHEK1 O14757 1/20 0.36
APOBEC3G Q9HC16 2/20 0.35
GAA P10253 1/20 0.35
ALOX12 P18054 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
SYK P43405 1/20 0.34
CYP2D6 P10635 1/20 0.34

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
SCHEMBL14930052 0.89 HSP90AA1 (0.46) KMT2AMAPK1MEN1LMNATSHR
SCHEMBL14925043 0.81 MEN1 (0.40) KMT2AMAPK1MEN1ALDH1A1LMNA
SCHEMBL14029895 0.80 MAPT (0.38) KMT2AMAPK1MEN1ALDH1A1LMNA
SCHEMBL5002720 0.80 HSP90AA1 (0.41) ALDH1A1LMNAHPGDTSHRKDM4E
SCHEMBL5002786 0.80 HSP90AA1 (0.44) KMT2AMEN1ALDH1A1LMNAHPGD
SCHEMBL14029886 0.80 HSP90AA1 (0.43) MAPK1ALDH1A1LMNAHPGDTSHR
SCHEMBL14029894 0.79 MAPT (0.37) KMT2AMAPK1MEN1ALDH1A1LMNA
SCHEMBL5002702 0.75 TDP1 (0.43) KMT2AMEN1ALDH1A1LMNAHPGD
SCHEMBL5002954 0.73 HSP90AA1 (0.52) HSP90AA1HSP90AB1CHEK1SMN1; SMN2
SCHEMBL14930049 0.73 HSP90AB1 (0.56) HSP90AA1HSP90AB1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130116251-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-20130116253-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-20130116431-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-20130116252-A1 Novel HSP90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-05-09 US disclosed
US-8399464-B2 using a triazole compound; anticancer agent NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-03-19 US disclosed
US-8399464-B2 using a triazole compound; anticancer agent NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-03-19 US disclosed
US-20080269218-A1 Novel Hsp90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2008-10-30 US disclosed
US-20080269218-A1 Novel Hsp90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2008-10-30 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 (5 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-20130116252-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 KMT2A 3665/4885MAPK1 287/4885MEN1 4815/4885
US-20130116253-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 KMT2A 3665/4885MAPK1 287/4885MEN1 4815/4885
US-20080269218-A1 Novel Hsp90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 KMT2A 3396/4885MAPK1 512/4885MEN1 4757/4885
US-20130116251-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 KMT2A 3665/4885MAPK1 287/4885MEN1 4815/4885
US-20130116431-A1 Novel HSP90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 KMT2A 3665/4885MAPK1 287/4885MEN1 4815/4885

“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.