SCHEMBL16618680

SCHEMBL16618680

COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC4(CC3)CN4C(=O)c3ccccc3)c12

nearest known ligand 0.80

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 5/20 0.80
CYP2C9 P11712 4/20 0.80
CYP2D6 P10635 4/20 0.80
CYP3A4 P08684 3/20 0.80
CYP1A2 P05177 1/20 0.80
CYP2C8 P10632 1/20 0.80
CYP2B6 P20813 1/20 0.80
KCNH2 Q12809 1/20 0.80
TRPC6 Q9Y210 1/20 0.33
RET P07949 1/20 0.32
F9 P00740 1/20 0.32
CFTR P13569 1/20 0.32
CNR2 P34972 1/20 0.32
MAPT P10636 3/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
LMNA P02545 1/20 0.30

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
Temsavir SCHEMBL760768 0.89 CYP2C19 (1.00) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
Temsavir SCHEMBL30468308 0.89 CYP2C19 (1.00) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL14755623 0.89 CYP3A4 (0.81) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL16618512 0.89 CYP3A4 (0.84) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL13464991 0.86 CYP2C19 (0.88) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
Temsavir SCHEMBL14867762 0.85 CYP2C19 (0.85) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL12151920 0.84 CYP2C19 (0.84) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL14883417 0.84 CYP2C19 (0.84) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL17953056 0.84 CYP2C19 (0.84) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2
SCHEMBL14754237 0.84 CYP2C19 (0.84) CYP2C19CYP2C9CYP2D6CYP3A4CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160214998-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2016-07-28 US claimed
WO-2015051230-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2015-04-09 WO claimed
US-9920073-B2 Compositions useful for inhibiting HIV-1 infection and methods using same DREXEL UNIVERSITY (US) 2018-03-20 US disclosed
US-9920073-B2 Compositions useful for inhibiting HIV-1 infection and methods using same DREXEL UNIVERSITY (US) 2018-03-20 US disclosed
US-9920073-B2 Compositions useful for inhibiting HIV-1 infection and methods using same DREXEL UNIVERSITY (US) 2018-03-20 US disclosed
US-20160214998-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2016-07-28 US disclosed
US-20160214998-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2016-07-28 US disclosed
US-20160214998-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2016-07-28 US disclosed
WO-2015051230-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2015-04-09 WO disclosed
WO-2015051230-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME DREXEL UNIVERSITY (US) 2015-04-09 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-20160214998-A1 NOVEL COMPOSITIONS USEFUL FOR INHIBITING HIV-1 INFECTION AND METHODS USING SAME CCL5, CCR5, CXCL10 CYP2C19 4697/4885CYP2C9 4831/4885CYP2D6 4602/4885

“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.