SCHEMBL4099218

SCHEMBL4099218

COC(=O)C1CCCCC1NC(=N)N

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 2/20 0.49
TAS1R1 Q7RTX1 2/20 0.49
CNR2 P34972 1/20 0.45
PSEN1 P49768 3/20 0.42
PSEN2 P49810 3/20 0.42
APH1B Q8WW43 3/20 0.42
NCSTN Q92542 3/20 0.42
APH1A Q96BI3 3/20 0.42
PSENEN Q9NZ42 3/20 0.42
F9 P00740 6/20 0.41
F10 P00742 5/20 0.41
PRSS1 P07477 1/20 0.41
PRSS2 P07478 1/20 0.41
PRSS3 P35030 1/20 0.41
EPHX1 P07099 1/20 0.37
SLC6A2 P23975 2/20 0.37
SLC6A4 P31645 1/20 0.37
CHRM2 P08172 1/20 0.37
CHRM4 P08173 1/20 0.37
CHRM3 P20309 1/20 0.37

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
SCHEMBL4104420 0.83 TAS1R3 (0.52) TAS1R3TAS1R1PSEN1PSEN2APH1B
SCHEMBL17234301 0.83 ALDH1A1 (0.44) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL4094003 0.83 ALDH1A1 (0.44) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL17234474 0.83 ALDH1A1 (0.44) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL23586892 0.83 ALDH1A1 (0.44) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL4093718 0.83 TAS1R3 (0.44) TAS1R3TAS1R1CNR2PSEN1PSEN2
SCHEMBL14542465 0.81 PSEN1 (0.57) TAS1R3TAS1R1CNR2PSEN1PSEN2
SCHEMBL14539601 0.80 PSEN1 (0.56) TAS1R3TAS1R1CNR2PSEN1PSEN2
SCHEMBL11793047 0.79 PSEN1 (0.46) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL17234297 0.79 PSEN1 (0.46) PSEN1PSEN2APH1BNCSTNAPH1A

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 TAS1R3 984/4885TAS1R1 972/4885CNR2 2652/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 TAS1R3 1153/4885TAS1R1 1096/4885CNR2 4884/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 TAS1R3 805/4885TAS1R1 755/4885CNR2 4877/4885
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 TAS1R3 1233/4885TAS1R1 929/4885CNR2 3386/4885

“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.