SCHEMBL669791

SCHEMBL669791

COC(=O)c1sc(C#CC(C)(C)C)cc1NCCN1CCOCC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.40
ALDH1A1 P00352 3/20 0.40
POLB P06746 2/20 0.40
TP53 P04637 1/20 0.40
ALOX15 P16050 1/20 0.40
CYP2E1 P05181 1/20 0.40
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
KMT2A Q03164 1/20 0.39
LMNA P02545 4/20 0.39
MMP2 P08253 1/20 0.38
MMP8 P22894 1/20 0.38
MMP12 P39900 1/20 0.38
MMP13 P45452 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
MAPK1 P28482 2/20 0.38
TSHR P16473 1/20 0.38
HSD17B10 Q99714 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
MAPT P10636 1/20 0.37

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
SCHEMBL325276 0.84 CYP2E1 (0.47) KDM4EALDH1A1POLBTP53ALOX15
SCHEMBL670157 0.82 CYP2E1 (0.41) KDM4EALDH1A1CYP2E1KMT2ASMN1; SMN2
SCHEMBL10268640 0.81 CYP2E1 (0.41) ALDH1A1POLBALOX15CYP2E1CYP2C9
SCHEMBL1963295 0.78 CYP2E1 (0.39) KDM4ECYP2E1SMN1; SMN2
SCHEMBL325326 0.77 CYP2E1 (0.41) KDM4EALDH1A1POLBALOX15CYP2E1
SCHEMBL325327 0.77 CYP2E1 (0.41) KDM4EALDH1A1POLBALOX15CYP2E1
SCHEMBL325018 0.77 CYP2E1 (0.41) KDM4EALDH1A1POLBALOX15CYP2E1
SCHEMBL325017 0.77 CYP2E1 (0.41) KDM4EALDH1A1POLBALOX15CYP2E1
SCHEMBL15124048 0.77 CYP2E1 (0.41) KDM4EALDH1A1POLBALOX15CYP2E1
SCHEMBL324985 0.77 PTGS2 (0.41) KDM4EALDH1A1POLBALOX15CYP2E1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140065103-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRIDAE VIRAL INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-06 US disclosed
US-20140065103-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRIDAE VIRAL INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-06 US disclosed
US-20140065103-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRIDAE VIRAL INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-06 US disclosed
EP-2606041-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRIDAE VIRAL INFECTIONS Vertex Pharmaceuticals Incorporated (US) 2013-06-26 EP disclosed
WO-2012024363-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRIDAE VIRAL INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-23 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 (1 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-20140065103-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRIDAE VIRAL INFECTIONS GOT1, RNASE1, SLC10A1 KDM4E 4110/4885ALDH1A1 276/4885POLB 1105/4885

“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.