SCHEMBL21553989

SCHEMBL21553989

COC(=O)N[C@@H](Cc1ccncc1)C(=O)NCCCCCN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 1/20 0.41
FAAH O00519 1/20 0.39
NPC1 O15118 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.37
GRIA1 P42261 1/20 0.37
MMP9 P14780 1/20 0.36
MMP8 P22894 1/20 0.36
PLG P00747 3/20 0.36
CYP3A4 P08684 1/20 0.36
SCN9A Q15858 1/20 0.36
PLAU P00749 1/20 0.36
PRSS1 P07477 1/20 0.36
PRSS2 P07478 1/20 0.36
PRSS3 P35030 1/20 0.36

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
SCHEMBL21553986 0.99 AKT1 (0.42) AKT1FAAHNPC1L3MBTL1GRIA1
SCHEMBL20241617 0.94 AKT1 (0.46) AKT1FAAHNPC1L3MBTL1
SCHEMBL20241812 0.94 AKT1 (0.47) AKT1FAAHNPC1L3MBTL1
SCHEMBL20242429 0.92 FAAH (0.39) AKT1FAAHGRIA1MMP9MMP8
SCHEMBL20242430 0.92 FAAH (0.39) AKT1FAAHGRIA1MMP9MMP8
SCHEMBL20257434 0.91 L3MBTL1 (0.40) FAAHNPC1L3MBTL1
SCHEMBL20241624 0.91 FAAH (0.38) AKT1FAAHGRIA1MMP9MMP8
SCHEMBL20241625 0.91 FAAH (0.38) AKT1FAAHGRIA1MMP9MMP8
SCHEMBL21553895 0.91 AKT1 (0.40) AKT1NPC1L3MBTL1MMP9MMP8
SCHEMBL21528419 0.90 AKT1 (0.42) AKT1FAAHNPC1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10696639-B2 Heterocyclic compounds as HIV protease inhibitors MERCK SHARP & DOHME CORP. (US) 2020-06-30 US disclosed
US-20190337902-A1 HETEROCYCLIC COMPOUNDS AS HIV PROTEASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2019-11-07 US 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 (2 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-10696639-B2 Heterocyclic compounds as HIV protease inhibitors PREP, SERPINB1, PEPD AKT1 1652/4885FAAH 629/4885NPC1 391/4885
US-20190337902-A1 HETEROCYCLIC COMPOUNDS AS HIV PROTEASE INHIBITORS PREP, SERPINB1, PEPD AKT1 1652/4885FAAH 629/4885NPC1 391/4885

“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.