SCHEMBL668735

SCHEMBL668735

COC(=O)c1sc(C#CC(C)C)cc1NC1CCN(C(=O)OC(C)(C)C)CC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.48
MAPT P10636 2/20 0.48
NPC1 O15118 1/20 0.48
MAPK1 P28482 1/20 0.48
HTT P42858 1/20 0.48
RAB9A P51151 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
DYRK1A Q13627 1/20 0.44
NSD2 O96028 2/20 0.43
GPR119 Q8TDV5 3/20 0.42
EED O75530 1/20 0.41
RBBP4 Q09028 1/20 0.41
SUZ12 Q15022 1/20 0.41
EZH2 Q15910 1/20 0.41
AEBP2 Q6ZN18 1/20 0.41
CCNA2 P20248 1/20 0.39
CDK2 P24941 1/20 0.39
EHMT2 Q96KQ7 1/20 0.39
CNR1 P21554 2/20 0.39
EPHX1 P07099 1/20 0.39

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
SCHEMBL134784 0.89 ALDH1A1 (0.50) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL668967 0.83 ALDH1A1 (0.44) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL668968 0.83 ALDH1A1 (0.44) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL669499 0.80 ACACB (0.35) HTTNSD2KDM4E
SCHEMBL668399 0.77 CYP2E1 (0.37) ALDH1A1HTTDYRK1ANSD2KDM4E
SCHEMBL2158381 0.77 KDM4E (0.57) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL668992 0.76 NR1I2 (0.42) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL668991 0.76 NR1I2 (0.42) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL12514492 0.75 ALDH1A1 (0.47) ALDH1A1MAPTNPC1MAPK1HTT
SCHEMBL102080 0.75 CHEK1 (0.42) ALDH1A1HTTDYRK1ANSD2EZH2

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 ALDH1A1 276/4885MAPT 912/4885NPC1 5/4885

“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.