SCHEMBL4100493

SCHEMBL4100493

CNC(=N)NCCOCCO

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.42
MAPK1 P28482 1/20 0.42
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
ALDH1A1 P00352 1/20 0.36
THRB P10828 1/20 0.33
HTT P42858 1/20 0.33
MAPT P10636 1/20 0.33
LMNA P02545 1/20 0.30

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
SCHEMBL4101090 0.87 TSHR (0.50) TSHRMAPK1MEN1KMT2AALDH1A1
SCHEMBL4108516 0.85 MEN1 (0.52) TSHRMAPK1MEN1KMT2AALDH1A1
SCHEMBL4103973 0.82 MEN1 (0.37) MEN1KMT2AALDH1A1MAPT
SCHEMBL4093404 0.82 MEN1 (0.37) TSHRMEN1KMT2AALDH1A1THRB
SCHEMBL4095312 0.82 MEN1 (0.37) TSHRMEN1KMT2AALDH1A1THRB
SCHEMBL4093535 0.82 MEN1 (0.37) MEN1KMT2AALDH1A1MAPT
SCHEMBL4111859 0.81 ALDH1A1 (0.37) TSHRMEN1KMT2AALDH1A1THRB
SCHEMBL6416875 0.80 MEN1 (0.36) MEN1KMT2A
SCHEMBL18239182 0.80 TSHR (0.43) TSHRMEN1KMT2AALDH1A1THRB
SCHEMBL6416895 0.79 MEN1 (0.31) MEN1KMT2A

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 7 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-20070060582-A1 1,4-Disubstituted isoquinilone derivatives as raf-kinase inhibitors useful for the treatment of proliferative diseases FINK CYNTHIA A 2007-03-15 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 (5 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 1694/4885MAPK1 1423/4885MEN1 261/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 TSHR 3766/4885MAPK1 944/4885MEN1 294/4885
US-20070060582-A1 1,4-Disubstituted isoquinilone derivatives as raf-kinase inhibitors useful for the treatment of proliferative diseases BRAF, RAF1, NRAS TSHR 2713/4885MAPK1 29/4885MEN1 1462/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 TSHR 3770/4885MAPK1 1966/4885MEN1 237/4885
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 1691/4885MAPK1 1680/4885MEN1 455/4885

“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.