SCHEMBL2435658

SCHEMBL2435658

CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](N)Cc1ccc(-c2ccccn2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
UGT1A1 P22309 3/20 0.44
NR1I2 O75469 2/20 0.44
MLNR O43193 1/20 0.44
SLCO2B1 O94956 1/20 0.44
ABCB11 O95342 1/20 0.44
ABCB1 P08183 1/20 0.44
CCKAR P32238 1/20 0.44
OPRK1 P41145 1/20 0.44
GHSR Q92847 1/20 0.44
SLCO1B3 Q9NPD5 1/20 0.44
ABCG2 Q9UNQ0 1/20 0.44
SLCO1B1 Q9Y6L6 1/20 0.44
DPP4 P27487 1/20 0.41
KCNH2 Q12809 2/20 0.39
GPR88 Q9GZN0 2/20 0.38
PPARG P37231 1/20 0.38
BRS3 P32247 3/20 0.37
NMBR P28336 1/20 0.36
GRPR P30550 1/20 0.36
CTSD P07339 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
SCHEMBL2440909 1.00 UGT1A1 (0.44) UGT1A1NR1I2MLNRSLCO2B1ABCB11
SCHEMBL2435554 1.00 UGT1A1 (0.44) UGT1A1NR1I2MLNRSLCO2B1ABCB11
SCHEMBL2436076 0.88 UGT1A1 (0.34) UGT1A1NR1I2MLNRSLCO2B1ABCB11
SCHEMBL2434578 0.87 ROCK2 (0.39) GPR88MME
SCHEMBL2441054 0.86 EPHX1 (0.41) ABCB1GPR88
SCHEMBL894048 0.84 UGT1A1 (0.44) UGT1A1NR1I2MLNRSLCO2B1ABCB11
SCHEMBL2438701 0.84 UGT1A1 (0.44) UGT1A1NR1I2MLNRSLCO2B1ABCB11
SCHEMBL3097286 0.83 GPR88 (0.41) GPR88PPARG
SCHEMBL2441270 0.83 UGT1A1 (0.40) UGT1A1NR1I2MLNRSLCO2B1ABCB11
SCHEMBL893920 0.83 UGT1A1 (0.40) UGT1A1NR1I2MLNRSLCO2B1ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1697344-B1 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LAB (US) 2011-09-28 EP 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
US-20050148623-A1 Prevent reproduct of aids virus ABBVIE INC. 2005-07-07 US 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 (3 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 UGT1A1 1234/4885NR1I2 3744/4885MLNR 4197/4885
US-20050131017-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP UGT1A1 2307/4885NR1I2 3691/4885MLNR 3723/4885
US-20100249181-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP UGT1A1 2307/4885NR1I2 3691/4885MLNR 3723/4885

“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.