SCHEMBL3096646

SCHEMBL3096646

CCC(C)C(NC(=O)OC)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)CC)N1CCN(Cc2cccc(C)n2)C1=O

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CTSD P07339 15/20 0.52
CYP3A4 P08684 4/20 0.52
ABCC3 O15438 1/20 0.42
ABCC4 O15439 1/20 0.42
ABCB11 O95342 1/20 0.42
PGR P06401 1/20 0.42
ABCB1 P08183 1/20 0.42
ADORA3 P0DMS8 1/20 0.42
CHRM1 P11229 1/20 0.42
TBXA2R P21731 1/20 0.42
ADRA1A P35348 1/20 0.42
OPRM1 P35372 1/20 0.42
HTR2B P41595 1/20 0.42
KCNH2 Q12809 1/20 0.42
SCN5A Q14524 1/20 0.42
ABCG2 Q9UNQ0 1/20 0.42
CA2 P00918 1/20 0.41
BACE1 P56817 1/20 0.38
REN P00797 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
SCHEMBL3796310 0.95 CTSD (0.47) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3802470 0.95 CTSD (0.47) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3806027 0.95 CTSD (0.47) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3098727 0.92 CTSD (0.62) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3095178 0.92 CTSD (0.62) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3804404 0.91 CTSD (0.48) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3796762 0.87 CTSD (0.55) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3805589 0.87 CTSD (0.55) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3800183 0.87 CTSD (0.55) CTSDCYP3A4ABCC3ABCC4ABCB11
SCHEMBL3805583 0.87 CTSD (0.55) CTSDCYP3A4ABCC3ABCC4ABCB11

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-20100249181-A1 HIV Protease Inhibiting Compounds ABBOTT LABORATORIES (US) 2010-09-30 US claimed
US-20050148623-A1 Prevent reproduct of aids virus ABBVIE INC. 2005-07-07 US claimed
US-20050131017-A1 HIV protease inhibiting compounds ABBOTT LABORATORIES 2005-06-16 US claimed
US-20140194349-A1 HIV Protease Inhibiting Compounds ABBVIE INC. (US) 2014-07-10 US disclosed
US-7834043-B2 Prevent reproduct of aids virus ABBOTT LABORATORIES (US) 2010-11-16 US disclosed
US-20100249181-A1 HIV Protease Inhibiting Compounds ABBOTT LABORATORIES (US) 2010-09-30 US disclosed
EP-1697344-A2 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 2006-09-06 EP disclosed
US-20050148623-A1 Prevent reproduct of aids virus ABBVIE INC. 2005-07-07 US disclosed
WO-2005058841-A2 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 2005-06-30 WO disclosed
US-20050131017-A1 HIV protease inhibiting compounds ABBOTT LABORATORIES 2005-06-16 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 (4 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-20050148623-A1 Prevent reproduct of aids virus SERPINB1, PRSS1, SERPINA3 CTSD 146/4885CYP3A4 481/4885ABCC3 2025/4885
US-20050131017-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP CTSD 84/4885CYP3A4 764/4885ABCC3 2225/4885
US-20100249181-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP CTSD 84/4885CYP3A4 764/4885ABCC3 2225/4885
US-20140194349-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP CTSD 84/4885CYP3A4 764/4885ABCC3 2225/4885

“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.