SCHEMBL4098732

SCHEMBL4098732

COC(=O)CCCCCN(C)C(=N)N

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.47
NOS3 P29474 1/20 0.46
NOS1 P29475 1/20 0.46
NOS2 P35228 1/20 0.46
KMT2A Q03164 2/20 0.44
MEN1 O00255 1/20 0.44
KDM5A P29375 2/20 0.43
LMNA P02545 2/20 0.43
ALDH1A1 P00352 1/20 0.43
HPGD P15428 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
DNM1 Q05193 1/20 0.37
POLB P06746 1/20 0.37
POLA1 P09884 1/20 0.37
TMPRSS15 P98073 2/20 0.36
DGKA P23743 1/20 0.35

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
SCHEMBL4099173 0.98 TSHR (0.48) TSHRNOS3NOS1NOS2KMT2A
SCHEMBL4092904 0.93 TSHR (0.50) TSHRNOS3NOS1NOS2KMT2A
SCHEMBL4097713 0.85 KMT2A (0.55) TSHRNOS3NOS1NOS2KMT2A
SCHEMBL4100420 0.83 CYP1A2 (0.49) TSHRNOS3NOS1NOS2KMT2A
SCHEMBL4100364 0.81 CYP1A2 (0.50) TSHRNOS3NOS1NOS2KMT2A
SCHEMBL4094846 0.80 NOS3 (0.54) TSHRNOS3NOS1NOS2KMT2A
Water SCHEMBL11802783 0.79 NOS3 (0.53) TSHRNOS3NOS1NOS2KMT2A
SCHEMBL11799179 0.79 NOS3 (0.49) NOS3NOS1NOS2KMT2AMEN1
SCHEMBL4092954 0.78 NOS3 (0.56) TSHRNOS3NOS1NOS2KDM5A
SCHEMBL18499076 0.77 KMT2A (0.65) TSHRKMT2AMEN1KDM5ALMNA

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 TSHR 1694/4885NOS3 323/4885NOS1 166/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 TSHR 3766/4885NOS3 1293/4885NOS1 591/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 TSHR 3770/4885NOS3 1322/4885NOS1 681/4885
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 TSHR 1691/4885NOS3 634/4885NOS1 200/4885

“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.