SCHEMBL4100884

SCHEMBL4100884

CNC(=N)Nc1ccc(CCCCCC(=O)O)cc1

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 3/20 0.53
MAPT P10636 1/20 0.53
RXFP1 Q9HBX9 1/20 0.53
NR1H4 Q96RI1 1/20 0.50
EPHX2 P34913 1/20 0.47
SPHK1 Q9NYA1 7/20 0.47
S1PR3 Q99500 2/20 0.47
S1PR2 O95136 1/20 0.47
THRA P10827 1/20 0.46
THRB P10828 1/20 0.46
POLB P06746 1/20 0.45
HSD17B10 Q99714 1/20 0.45

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
SCHEMBL4100570 0.99 S1PR1 (0.51) S1PR1MAPTRXFP1NR1H4EPHX2
SCHEMBL4099470 0.94 NR1H4 (0.56) S1PR1MAPTRXFP1NR1H4EPHX2
SCHEMBL4093600 0.88 NR1H4 (0.54) S1PR1NR1H4EPHX2POLB
SCHEMBL4111057 0.82 MAPT (0.56) S1PR1MAPTRXFP1NR1H4EPHX2
Hydrochloric Acid SCHEMBL10360612 0.81 SPHK1 (0.55) S1PR1MAPTRXFP1NR1H4EPHX2
SCHEMBL4104207 0.81 ITGB3 (0.53) S1PR1MAPTRXFP1NR1H4EPHX2
SCHEMBL8201608 0.79 POLB (0.55) MAPTSPHK1THRATHRBPOLB
SCHEMBL4104361 0.79 MEN1 (0.54) NR1H4POLBHSD17B10
SCHEMBL219499 0.78 MAPT (0.54) S1PR1MAPTRXFP1NR1H4EPHX2
SCHEMBL9671779 0.78 MAPT (0.83) S1PR1MAPTRXFP1S1PR3S1PR2

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 4 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

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 S1PR1 2345/4885MAPT 2845/4885RXFP1 79/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 S1PR1 4362/4885MAPT 2382/4885RXFP1 4081/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 S1PR1 4357/4885MAPT 2407/4885RXFP1 3953/4885
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 S1PR1 4211/4885MAPT 3332/4885RXFP1 657/4885

“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.