SCHEMBL2436192

SCHEMBL2436192

N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ EPHX1 P07099 2/20 0.36
▸ ALPI P09923 1/20 0.35
▸ PKM P14618 1/20 0.35
▸ PTGS1 P23219 1/20 0.35
▸ XIAP P98170 1/20 0.35
▸ SLC7A5 Q01650 1/20 0.35
▸ MMP2 P08253 3/20 0.34
▸ SLC1A3 P43003 2/20 0.34
▸ SLC1A2 P43004 2/20 0.34
▸ SLC1A1 P43005 2/20 0.34
▸ PPARG P37231 1/20 0.33
▸ PPARA Q07869 1/20 0.33
▸ LTA4H P09960 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ ANPEP P15144 1/20 0.33
▸ GPR88 Q9GZN0 1/20 0.32

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
SCHEMBL2436191 1.00 EPHX1 (0.36) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL2440555 0.78 ATM (0.48) —
SCHEMBL22804049 0.76 CYP1A2 (0.41) ALPIPKMPTGS1XIAPSLC7A5
SCHEMBL2059356 0.72 EPHX1 (0.48) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL21409475 0.72 EPHX1 (0.48) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL13536397 0.72 EPHX1 (0.48) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL8168161 0.72 EPHX1 (0.48) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL14599864 0.72 EPHX1 (0.48) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL3362416 0.72 EPHX1 (0.48) EPHX1ALPIPKMPTGS1XIAP
SCHEMBL2434785 0.72 ROCK2 (0.41) ANPEPGPR88

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 EPHX1 1886/4885ALPI 1686/4885PKM 2849/4885
US-20050131017-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP EPHX1 2053/4885ALPI 1220/4885PKM 2793/4885
US-20100249181-A1 HIV Protease Inhibiting Compounds SERPINB1, HPN, DNPEP EPHX1 2053/4885ALPI 1220/4885PKM 2793/4885

“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.

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