SCHEMBL5492810

SCHEMBL5492810

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.49
ALDH1A1 P00352 1/20 0.49
SPPL2A Q8TCT8 1/20 0.48
CTRB1 P17538 1/20 0.43
CYP3A4 P08684 2/20 0.43
MLNR O43193 1/20 0.43
ABCB11 O95342 1/20 0.43
LMNA P02545 1/20 0.43
CTSD P07339 1/20 0.43
CYP3A5 P20815 1/20 0.43
CNR1 P21554 1/20 0.43
TBXAS1 P24557 1/20 0.43
ADRA1A P35348 1/20 0.43
MAPT P10636 1/20 0.43
CYP2C9 P11712 1/20 0.43
RAB9A P51151 1/20 0.43
ABCB1 P08183 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
SCHEMBL14598724 0.90 ALDH1A1 (0.49) TSHRALDH1A1SPPL2ACTRB1CYP3A4
SCHEMBL5492756 0.90 ALDH1A1 (0.49) TSHRALDH1A1SPPL2ACTRB1CYP3A4
SCHEMBL4975627 0.86 SPPL2A (0.63) SPPL2ACYP3A4MLNRABCB11LMNA
SCHEMBL14598712 0.83 MLNR (0.45) SPPL2ACYP3A4MLNRABCB11LMNA
Hydrochloric Acid SCHEMBL5500104 0.83 MLNR (0.45) SPPL2ACYP3A4MLNRABCB11LMNA
SCHEMBL7167637 0.83 SPPL2A (0.56) SPPL2ACYP3A4MLNRABCB11LMNA
SCHEMBL7164086 0.82 SPPL2A (0.49) ALDH1A1SPPL2ACYP3A4MLNRABCB11
SCHEMBL5914806 0.82 SPPL2A (0.46) SPPL2ACYP3A4MLNRABCB11LMNA
SCHEMBL7518698 0.82 SPPL2A (0.46) SPPL2ACYP3A4MLNRABCB11LMNA
SCHEMBL7342206 0.81 SPPL2A (0.49) ALDH1A1SPPL2ACYP3A4MLNRABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070004646-A1 Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors G.D. SEARLE & CO. (US) 2007-01-04 US disclosed
US-20070004646-A1 Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors G.D. SEARLE & CO. (US) 2007-01-04 US disclosed
US-20070004646-A1 Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors G.D. SEARLE & CO. (US) 2007-01-04 US disclosed
US-7141594-B2 inhibitors of HIV protease for treating AIDS G. D. SEARLE & CO. (US) 2006-11-28 US disclosed
US-20040198989-A1 Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors G.D. SEARLE & CO. (US) 2004-10-07 US disclosed
EP-0815124-B1 HETEROCYCLECARBONYL AMINO ACID HYDROXYETHYLAMINO SULFONAMIDE RETROVIRAL PROTEASE INHIBITORS SEARLE & CO (US) 2002-12-04 EP disclosed
US-6407134-B1 VIRICIDE FOR HUMAN T-CELL LEUKEMIA/LYMPHOMA VIRUS G. D. SEARLE & CO. 2002-06-18 US disclosed
US-6214861-B1 ENZYME INHIBITOR; VIRICIDES G.D. SEARLE & CO. 2001-04-10 US disclosed
US-6172101-B1 TREATING HUMAN IMMUNODEFICIENCY VIRUS INFECTIONS G. D. SEARLE & CO. 2001-01-09 US disclosed
US-5972989-A Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors G.D. SEARLE & CO. (US) 1999-10-26 US disclosed
EP-0815124-A1 HETEROCYCLECARBONYL AMINO ACID HYDROXYETHYLAMINO SULFONAMIDE RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE & CO. (US) 1998-01-07 EP disclosed
WO-1996028465-A1 HETEROCYCLECARBONYL AMINO ACID HYDROXYETHYLAMINO SULFONAMIDE RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE & CO. (US) 1996-09-19 WO 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 (2 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-20040198989-A1 Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors DNPEP, PREP, ANPEP TSHR 4778/4885ALDH1A1 3625/4885SPPL2A 333/4885
US-20070004646-A1 Heterocyclecarbonyl amino acid hydroxyethylamino sulfonamide retroviral protease inhibitors DNPEP, PREP, ANPEP TSHR 4762/4885ALDH1A1 3417/4885SPPL2A 282/4885

“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.