SCHEMBL4099868

SCHEMBL4099868

N=C(N)N[C@@H](CC(=O)O)C(=O)O

nearest known ligand 0.61

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CA2 P00918 4/20 0.48
CA4 P22748 1/20 0.48
CA1 P00915 2/20 0.42
MME P08473 3/20 0.42
TGFBR1 P36897 1/20 0.41
PRSS1 P07477 2/20 0.40
TMPRSS15 P98073 2/20 0.40
GAA P10253 1/20 0.40
MAPT P10636 1/20 0.40
GNPAT O15228 1/20 0.39
ECE1 P42892 1/20 0.39
CASP3 P42574 1/20 0.38
FOLH1 Q04609 1/20 0.38
RIMKLA Q8IXN7 1/20 0.38
NAALAD2 Q9Y3Q0 1/20 0.38

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
SCHEMBL600767 1.00 CA2 (0.48) CA2CA4CA1MMETGFBR1
SCHEMBL29084669 0.98 CA2 (0.47) CA2CA4CA1MMETGFBR1
SCHEMBL29238518 0.83 TGFBR1 (0.39) CA2CA4CA1MMETGFBR1
SCHEMBL163120 0.82 CA2 (0.52) CA2CA4CA1MMETGFBR1
SCHEMBL30300609 0.82 CA2 (0.52) CA2CA4CA1MMETGFBR1
SCHEMBL163119 0.82 CA2 (0.52) CA2CA4CA1MMETGFBR1
SCHEMBL5493514 0.82 CA2 (0.52) CA2CA4CA1MMETGFBR1
SCHEMBL12205353 0.81 CA2 (0.49) CA2CA4CA1MMEPRSS1
SCHEMBL14592685 0.81 CA2 (0.47) CA2CA4CA1MMEPRSS1
SCHEMBL28241652 0.80 TGFBR1 (0.40) CA2CA4CA1TGFBR1ECE1

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2024243687-A9 METHODS OF SELECTING PREBIOTICS OPTIMIZED FOR AN INDIVIDUAL WITH INFLAMMATORY BOWEL DISEASE UNIVERSITY OF OTTAWA (CA) 2025-06-19 WO disclosed
US-20250138016-A1 METHODS FOR THE DETECTION AND TREATMENT OF OVARIAN CANCER BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM 2025-05-01 US disclosed
WO-2024243687-A1 METHODS OF SELECTING PREBIOTICS OPTIMIZED FOR AN INDIVIDUAL WITH INFLAMMATORY BOWEL DISEASE UNIVERSITY OF OTTAWA (CA) 2024-12-05 WO disclosed
US-20090306134-A1 Muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2009-12-10 US disclosed
US-20090306134-A1 Muscarinic receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC 2009-12-10 US disclosed
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine MALLE GERARD 2009-08-06 US disclosed
US-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE L'OREAL S.A. 2009-06-04 US disclosed
US-20090111737-A1 Novel antibacterial agents THERAVANCE BIOPHARMA ANTIBIOTICS IP, LLC 2009-04-30 US disclosed
US-20090111737-A1 Novel antibacterial agents THERAVANCE BIOPHARMA ANTIBIOTICS IP, LLC 2009-04-30 US disclosed
US-7456203-B2 Muscarinic receptor antagonists THERAVANCE, INC. (US) 2008-11-25 US disclosed
US-7211695-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2007-05-01 US disclosed
US-7211695-B2 β2-adrenergic receptor agonists THERAVANCE, INC. (US) 2007-05-01 US disclosed
US-7179794-B2 Multivalent macrolide antibiotics THERAVANCE, INC. (US) 2007-02-20 US disclosed
US-7179794-B2 Multivalent macrolide antibiotics THERAVANCE, INC. (US) 2007-02-20 US disclosed
US-7173039-B2 Protein kinase inhibitors THERAVANCE, INC. (US) 2007-02-06 US disclosed
US-7173039-B2 Protein kinase inhibitors THERAVANCE, INC. (US) 2007-02-06 US disclosed
US-20050136017-A1 Cosmetic containing an imine reactive with the cystines of keratin fibers via a beta-elimination reaction to produce dehydroalanine and lead to formation of lanthionine in a medium free of polyhydroxylated alkane; guanidine and/or amidine imines such as dimethylguanidine; noncaustic for use on hair, skin L'OREAL S.A. (FR) 2005-06-23 US disclosed
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine L'OREAL 2005-06-16 US disclosed
EP-1532963-A1 Composition for straightening the hair comprising at least one imine not being an hydroxide L'OREAL (FR) 2005-05-25 EP disclosed
EP-1532960-A1 Hair styling composition containing a non-hydroxide imine L'OREAL (FR) 2005-05-25 EP 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 (6 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-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE KRT18, INMT, INHA CA2 1106/4885CA4 1779/4885CA1 3081/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 CA2 3522/4885CA4 2477/4885CA1 3572/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 CA2 3761/4885CA4 2728/4885CA1 3665/4885
US-20050136017-A1 Cosmetic containing an imine reactive with the cystines of keratin fibers via a beta-elimination reaction to produce dehydroalanine and lead to formation of lanthionine in a medium free of polyhydroxylated alkane; guanidine and/or amidine imines such as dimethylguanidine; noncaustic for use on hair, skin BHMT, KRT18, INMT CA2 1238/4885CA4 1689/4885CA1 2285/4885
US-20090306134-A1 Muscarinic receptor antagonists CHRM3, CHRM5, CHRM2 CA2 2042/4885CA4 3576/4885CA1 3422/4885
US-20090111737-A1 Novel antibacterial agents ENGASE, PGLS, PEPD CA2 2731/4885CA4 2386/4885CA1 3183/4885

“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.