SCHEMBL2435474

SCHEMBL2435474

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSL P07711 2/20 0.42
CTSB P07858 1/20 0.42
CTSS P25774 1/20 0.42
UGT1A1 P22309 2/20 0.40
MLNR O43193 1/20 0.40
NR1I2 O75469 1/20 0.40
SLCO2B1 O94956 1/20 0.40
ABCB11 O95342 1/20 0.40
ABCB1 P08183 1/20 0.40
CCKAR P32238 1/20 0.40
OPRK1 P41145 1/20 0.40
GHSR Q92847 1/20 0.40
SLCO1B3 Q9NPD5 1/20 0.40
ABCG2 Q9UNQ0 1/20 0.40
SLCO1B1 Q9Y6L6 1/20 0.40
DPP4 P27487 1/20 0.39
HCAR2 Q8TDS4 1/20 0.38
FFAR1 O14842 1/20 0.37
TSHR P16473 1/20 0.37
CTSK P43235 1/20 0.37

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
SCHEMBL3794787 0.85 DPP4 (0.44) UGT1A1MLNRNR1I2SLCO2B1ABCB11
SCHEMBL13536393 0.85 MCL1 (0.43) CTSLCTSBCTSSTSHRCTSK
SCHEMBL2059348 0.85 MCL1 (0.43) CTSLCTSBCTSSTSHRCTSK
SCHEMBL7766679 0.85 MCL1 (0.43) CTSLCTSBCTSSTSHRCTSK
SCHEMBL2435342 0.80 UGT1A1 (0.43) CTSLCTSBCTSSUGT1A1MLNR
SCHEMBL2437662 0.79 MAOB (0.54) FFAR1PPARG
SCHEMBL2440000 0.76 DPP4 (0.40) UGT1A1MLNRNR1I2SLCO2B1ABCB11
SCHEMBL2434729 0.76 DPP4 (0.40) UGT1A1MLNRNR1I2SLCO2B1ABCB11
SCHEMBL2434733 0.76 DPP4 (0.40) UGT1A1MLNRNR1I2SLCO2B1ABCB11
SCHEMBL2439999 0.76 DPP4 (0.40) UGT1A1MLNRNR1I2SLCO2B1ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140194349-A1 HIV Protease Inhibiting Compounds ABBVIE INC. (US) 2014-07-10 US disclosed
EP-1697344-B1 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LAB (US) 2011-09-28 EP disclosed
EP-2266971-A2 Hiv protease inhibiting compounds Abbott Laboratories (US) 2010-12-29 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
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 CTSL 63/4885CTSB 102/4885CTSS 69/4885
US-20050131017-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP CTSL 18/4885CTSB 26/4885CTSS 62/4885
US-20100249181-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP CTSL 18/4885CTSB 26/4885CTSS 62/4885
US-20140194349-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP CTSL 18/4885CTSB 26/4885CTSS 62/4885

“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.