SCHEMBL4099889

SCHEMBL4099889

CCCCCCCCN(C)C(=N)N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SPHK2 Q9NRA0 1/20 0.48
SPHK1 Q9NYA1 1/20 0.48
DNM1 Q05193 3/20 0.48
NOS3 P29474 2/20 0.47
NOS1 P29475 2/20 0.47
NOS2 P35228 2/20 0.47
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA9 Q16790 1/20 0.39
EPHX2 P34913 4/20 0.39
S1PR2 O95136 1/20 0.38
S1PR1 P21453 1/20 0.38
S1PR3 Q99500 1/20 0.38
S1PR5 Q9H228 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
HSD17B10 Q99714 1/20 0.36
GBA1 P04062 1/20 0.36
TSHR P16473 1/20 0.36

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
SCHEMBL2905603 1.00 SPHK2 (0.48) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL4093705 1.00 SPHK2 (0.48) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL10879824 1.00 SPHK2 (0.48) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL4100096 1.00 SPHK2 (0.48) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL4104188 0.98 NOS3 (0.48) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL4094877 0.91
SCHEMBL9059451 0.91
Acetic Acid SCHEMBL2905261 0.90 NOS3 (0.53) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL4104030 0.85 HTT (0.46) SPHK2SPHK1DNM1NOS3NOS1
SCHEMBL28220429 0.83 NOS3 (0.44) SPHK2SPHK1DNM1NOS3NOS1

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 SPHK2 1598/4885SPHK1 1324/4885DNM1 2301/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 SPHK2 2518/4885SPHK1 1916/4885DNM1 2628/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 SPHK2 3368/4885SPHK1 2752/4885DNM1 1911/4885
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 SPHK2 1971/4885SPHK1 1719/4885DNM1 2970/4885

“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.