SCHEMBL3550377

SCHEMBL3550377

COc1ccc(CNNC(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LDHA P00338 1/20 0.46
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
ALDH1A1 P00352 1/20 0.44
MMP2 P08253 2/20 0.44
MMP3 P08254 2/20 0.44
NPC1 O15118 3/20 0.43
RAB9A P51151 2/20 0.43
EPHX2 P34913 1/20 0.43
NR1H4 Q96RI1 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
ATM Q13315 1/20 0.43
MMP1 P03956 3/20 0.42
MMP13 P45452 3/20 0.42
TNF P01375 1/20 0.42
ADAM17 P78536 1/20 0.42
HTT P42858 1/20 0.42
ANPEP P15144 1/20 0.42

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
SCHEMBL8228849 0.90 MEN1 (0.43) LDHAMEN1KMT2AALDH1A1MMP2
SCHEMBL3526717 0.79 ALDH1A1 (0.45) ALDH1A1MMP2MMP3L3MBTL1ATM
SCHEMBL8228823 0.79 ESRRG (0.47) ALDH1A1NPC1RAB9A
SCHEMBL2495270 0.79 HTT (0.56) LDHAMEN1KMT2AALDH1A1NPC1
SCHEMBL8229837 0.78 PKM (0.40) MEN1KMT2AALDH1A1EPHX2NR1H4
SCHEMBL8231129 0.78 EPHX2 (0.46) ALDH1A1EPHX2NR1H4
SCHEMBL3526269 0.77 CTSS (0.39) MEN1KMT2AALDH1A1MMP2MMP3
SCHEMBL17600317 0.77 HTT (0.56) MEN1KMT2AALDH1A1NPC1RAB9A
SCHEMBL13326980 0.76 PREP (0.38) MEN1KMT2AALDH1A1MMP2MMP3
SCHEMBL3558719 0.76 UGT1A1 (0.47) NPC1RAB9AEPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1697348-B1 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LAB (US) 2011-12-28 EP disclosed
US-7696226-B2 HIV protease inhibiting compounds ABBOTT LABORATORIES (US) 2010-04-13 US disclosed
US-20050159469-A1 HIV protease inhibiting compounds ABBVIE INC. 2005-07-21 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 (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-20050159469-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP LDHA 1478/4885MEN1 4515/4885KMT2A 4151/4885

“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.