SCHEMBL325018

SCHEMBL325018

CC[C@H](Nc1cc(C#CC(C)(C)C)sc1C(=O)OC)C(=O)N1CCOCC1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP2E1 P05181 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
ALDH1A1 P00352 3/20 0.36
POLB P06746 2/20 0.36
PIK3CD O00329 4/20 0.34
TACR1 P25103 2/20 0.33
PIK3R1 P27986 1/20 0.33
PIK3CA P42336 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
HPGD P15428 1/20 0.33
ALOX15 P16050 1/20 0.33
MGLL Q99685 1/20 0.33
HSD17B10 Q99714 1/20 0.33
KDM4E B2RXH2 1/20 0.33

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
SCHEMBL15124048 1.00 CYP2E1 (0.41) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL325017 1.00 CYP2E1 (0.41) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL15130663 0.93 CYP2E1 (0.40) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL326053 0.92 CYP2E1 (0.41) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL326054 0.92 CYP2E1 (0.41) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL15130796 0.90 CYP2E1 (0.40) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL10265460 0.88 CYP2E1 (0.37) CYP2E1PIK3CDKDM4E
SCHEMBL325327 0.88 CYP2E1 (0.41) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL325326 0.88 CYP2E1 (0.41) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19
SCHEMBL15130786 0.86 CYP2E1 (0.40) CYP2E1SMN1; SMN2CYP3A4CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130190289-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-25 US disclosed
US-20130190289-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-25 US disclosed
US-20130190289-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-25 US disclosed
EP-2585447-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS Vertex Pharmaceuticals Incorporated (US) 2013-05-01 EP disclosed
WO-2012006055-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-12 WO disclosed
WO-2012006055-A2 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-12 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-20130190289-A1 COMPOUNDS AND METHODS FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS SLC10A1, ACE, CEL CYP2E1 1027/4885SMN1; SMN2 76/4885CYP3A4 1692/4885

“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.