SCHEMBL4092954

SCHEMBL4092954

CN(CCCCC(=O)O)C(=N)N

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.56
NOS1 P29475 1/20 0.56
NOS2 P35228 1/20 0.56
EPHX2 P34913 5/20 0.46
LMNA P02545 2/20 0.44
ITGB3 P05106 1/20 0.44
ITGA2B P08514 1/20 0.44
NFKB1 P19838 2/20 0.42
TSHR P16473 2/20 0.42
PMP22 Q01453 1/20 0.42
AKR1B1 P15121 1/20 0.41
CYP2D6 P10635 1/20 0.41
KDM4A O75164 5/20 0.41
KDM4C Q9H3R0 5/20 0.41
KDM5A P29375 1/20 0.41
KDM7A Q6ZMT4 1/20 0.41
PHF8 Q9UPP1 1/20 0.41
KDM2A Q9Y2K7 1/20 0.41
ALDH1A1 P00352 1/20 0.40
SLC22A6 Q4U2R8 1/20 0.40

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
SCHEMBL4094846 0.98 NOS3 (0.54) NOS3NOS1NOS2EPHX2LMNA
Water SCHEMBL11802783 0.96 NOS3 (0.53) NOS3NOS1NOS2EPHX2LMNA
SCHEMBL4099423 0.94 NOS3 (0.58) NOS3NOS1NOS2EPHX2LMNA
SCHEMBL3175734 0.85 NOS3 (0.52) NOS3NOS1NOS2ITGB3ITGA2B
Adipic Acid SCHEMBL21404092 0.84 LMNA (0.44) NOS3NOS1NOS2LMNANFKB1
SCHEMBL11799179 0.81 NOS3 (0.49) NOS3NOS1NOS2EPHX2ITGB3
Creatine SCHEMBL29175401 0.80 SLC22A6 (0.44) NOS3NOS1NOS2LMNAITGB3
SCHEMBL4099173 0.79 TSHR (0.48) NOS3NOS1NOS2LMNATSHR
Water SCHEMBL11808711 0.79 NOS3 (0.47) NOS3NOS1NOS2EPHX2ITGB3
SCHEMBL14456232 0.79 LMNA (0.52) EPHX2LMNANFKB1TSHRPMP22

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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 (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-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE KRT18, INMT, INHA NOS3 323/4885NOS1 166/4885NOS2 147/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 NOS3 1293/4885NOS1 591/4885NOS2 621/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 NOS3 1322/4885NOS1 681/4885NOS2 767/4885
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 NOS3 634/4885NOS1 200/4885NOS2 119/4885

“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.