SCHEMBL513433

SCHEMBL513433

CCC(CC)(c1csc(C)n1)P(=O)(O)O

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 4/20 0.36
ALDH1A1 P00352 4/20 0.36
HPGD P15428 1/20 0.36
KMT2A Q03164 4/20 0.33
MEN1 O00255 3/20 0.33
NPC1 O15118 3/20 0.33
RAB9A P51151 3/20 0.33
LMNA P02545 1/20 0.32
PKM P14618 1/20 0.32
HTT P42858 1/20 0.32
HIF1A Q16665 1/20 0.32
MAPT P10636 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
GAA P10253 1/20 0.32
KDM4E B2RXH2 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
SCHEMBL513805 0.76 KDM4E (0.46) SMN1; SMN2ALDH1A1HPGDKMT2AMEN1
SCHEMBL4128918 0.74 SMN1; SMN2 (0.33) TSHRSMN1; SMN2ALDH1A1HPGDMAPT
SCHEMBL5051559 0.74 PGK1 (0.39)
SCHEMBL6047688 0.73 CTSL (0.32)
SCHEMBL514099 0.72 NTMT1 (0.41) TSHRSMN1; SMN2ALDH1A1HPGDKMT2A
SCHEMBL5010542 0.72 PGK1 (0.53) TSHRALDH1A1KMT2AMEN1PKM
SCHEMBL16716832 0.71 CYP19A1 (0.36) TSHRALDH1A1KDM4E
SCHEMBL4133796 0.70 PGK1 (0.36) ALDH1A1LMNAHTTMAPT
SCHEMBL5052075 0.69 FDPS (0.36)
SCHEMBL4120827 0.69 PKM (0.42) TSHRSMN1; SMN2ALDH1A1HPGDKMT2A

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9206219-B2 17-hydroxy-17-pentafluorethyl-estra-4,9(10)-dien-11-aryl derivatives, methods for the production thereof and the use thereof for treating diseases BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-12-08 US disclosed
US-20120028931-A1 HETEROCYCLIC M-GLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2012-02-02 US disclosed
US-20090018342-A1 NEW EPOTHIOLONE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR PHARMACEUTICAL USE KLAR ULRICH 2009-01-15 US disclosed
US-7407975-B2 Epothilone derivatives, method for producing same and their pharmaceutical use BAYER SCHERING PHARMA AG (DE) 2008-08-05 US disclosed
EP-1847540-A1 Nouveaux dérivés d'épothilone, leur procédé de production et leur utilisation pharmaceutique Bayer Schering Pharma Aktiengesellschaft (DE) 2007-10-24 EP disclosed
EP-1005465-B1 NEW EPOTHILONE DERIVATIVES, METHOD FOR PRODUCING SAME AND THEIR PHARMACEUTICAL USE BAYER SCHERING PHARMA AG (DE) 2007-07-25 EP disclosed
US-7001916-B1 Epothilon derivatives, method for the production and the use thereof as pharmaceuticals SCHERING, AG (DE) 2006-02-21 US disclosed
EP-1080082-B1 INTERMEDIATES FOR THE SYNTHESIS OF EPOTHILONES AND METHODS FOR THEIR PREPARATION NOVARTIS AG (CH) 2004-10-06 EP disclosed
US-20040058969-A1 Novel epothilone derivatives, method for the preparation thereof and their pharmaceutical use SCHERING AG (DE) 2004-03-25 US disclosed
US-20030144523-A1 EPOTHILONE DERIVATIVES, METHOD FOR PRODUCING SAME AND THEIR PHARMACEUTICAL USE BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2003-07-31 US disclosed
US-6156905-A Deoxy epothilones and intermediates utilized in the process for preparing epothilones NOVARTIS AG (CH) 2000-12-05 US disclosed
WO-2000047584-A2 EPOTHILON DERIVATIVES, METHOD FOR THE PRODUCTION AND THE USE THEREOF AS PHARMACEUTICALS SCHERING AKTIENGESELLSCHAFT (DE) 2000-08-17 WO disclosed
EP-1005465-A2 NEW EPOTHILONE DERIVATIVES, METHOD FOR PRODUCING SAME AND THEIR PHARMACEUTICAL USE SCHERING AKTIENGESELLSCHAFT (DE) 2000-06-07 EP disclosed
US-6043372-A USEFUL CHEMICAL INTERMEDIATES FOR ANTICARCINOGENIC EPITHILONES NOVARTIS AG (CH) 2000-03-28 US disclosed
WO-2000000485-A1 EPOTHILON DERIVATIVES, THEIR PREPARATION PROCESS, INTERMEDIATE PRODUCTS AND THEIR PHARMACEUTICAL USE SCHERING AKTIENGESELLSCHAFT (DE) 2000-01-06 WO disclosed
WO-1999059985-A1 INTERMEDIATES FOR THE SYNTHESIS OF EPOTHILONES AND METHODS FOR THEIR PREPARATION NOVARTIS AG (CH) 1999-11-25 WO disclosed
US-5969145-A Process for the production of epothilones and intermediate products within the process NOVARTIS AG (CH) 1999-10-19 US disclosed
EP-0923583-A1 METHOD FOR PRODUCING EPOTHILONES, AND INTERMEDIATE PRODUCTS OBTAINED DURING THE PRODUCTION PROCESS Novartis AG (CH) 1999-06-23 EP disclosed
WO-1999007692-A2 NEW EPOTHILONE DERIVATIVES, METHOD FOR PRODUCING SAME AND THEIR PHARMACEUTICAL USE SCHERING AKTIENGESELLSCHAFT (DE) 1999-02-18 WO disclosed
WO-1998008849-A1 METHOD FOR PRODUCING EPOTHILONES, AND INTERMEDIATE PRODUCTS OBTAINED DURING THE PRODUCTION PROCESS NOVARTIS AKTIENGESELLSCHAFT (CH) 1998-03-05 WO 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 (4 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-20030144523-A1 EPOTHILONE DERIVATIVES, METHOD FOR PRODUCING SAME AND THEIR PHARMACEUTICAL USE TUBB1, TUBA1C, TUBB4A TSHR 668/4885SMN1; SMN2 3259/4885ALDH1A1 1499/4885
US-20090018342-A1 NEW EPOTHIOLONE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR PHARMACEUTICAL USE TUBB4A, TUBA1B, TUBB TSHR 430/4885SMN1; SMN2 3756/4885ALDH1A1 1775/4885
US-20040058969-A1 Novel epothilone derivatives, method for the preparation thereof and their pharmaceutical use TUBA1C, TUBB1, MALT1 TSHR 1067/4885SMN1; SMN2 3171/4885ALDH1A1 848/4885
US-20120028931-A1 HETEROCYCLIC M-GLU5 ANTAGONISTS OPRM1, GRM5, OPRD1 TSHR 655/4885SMN1; SMN2 411/4885ALDH1A1 2610/4885

“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.