SCHEMBL4100977

SCHEMBL4100977

COc1cccc(N=C(N)Nc2nc(O)c3c(n2)CCCC3)c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.55
HTR3E A5X5Y0 1/20 0.46
HTR3B O95264 1/20 0.46
HTR3A P46098 1/20 0.46
HTR3D Q70Z44 1/20 0.46
HTR3C Q8WXA8 1/20 0.46
TAAR1 Q96RJ0 1/20 0.45
MAPT P10636 4/20 0.43
GAA P10253 2/20 0.43
KMT2A Q03164 2/20 0.43
CCNA2 P20248 1/20 0.43
CDK2 P24941 1/20 0.43
CDK5 Q00535 1/20 0.43
CDK5R1 Q15078 1/20 0.43
ACHE P22303 7/20 0.41
BCHE P06276 6/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
KDM4E B2RXH2 1/20 0.41
LMNA P02545 1/20 0.41
TP53 P04637 1/20 0.41

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
SCHEMBL4100973 0.80 CCNA2 (0.48) MAPTKMT2ACCNA2CDK2CDK5
SCHEMBL4109150 0.77 SIGMAR1 (0.61) SIGMAR1HTR3EHTR3BHTR3AHTR3D
SCHEMBL6508660 0.75 MAPK1 (0.52) SIGMAR1MAPTKMT2AL3MBTL1LMNA
SCHEMBL4107929 0.73 SIGMAR1 (0.56) SIGMAR1HTR3EHTR3BHTR3AHTR3D
SCHEMBL6509392 0.73 MAPT (0.43) SIGMAR1MAPTGAAKMT2AL3MBTL1
SCHEMBL6513739 0.73 SMN1; SMN2 (0.42) SIGMAR1MAPTGAAKMT2AACHE
SCHEMBL6720803 0.72 SIGMAR1 (1.00) SIGMAR1HTR3EHTR3BHTR3AHTR3D
SCHEMBL6721189 0.68 SIGMAR1 (0.65) SIGMAR1HTR3EHTR3BHTR3AHTR3D
SCHEMBL6717633 0.67 SIGMAR1 (0.86) SIGMAR1HTR3EHTR3BHTR3AHTR3D
SCHEMBL6720704 0.67 SIGMAR1 (0.86) SIGMAR1HTR3EHTR3BHTR3AHTR3D

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 SIGMAR1 1743/4885HTR3E 755/4885HTR3B 795/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 SIGMAR1 3735/4885HTR3E 2678/4885HTR3B 2709/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 SIGMAR1 2720/4885HTR3E 2522/4885HTR3B 2697/4885
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 SIGMAR1 1048/4885HTR3E 2040/4885HTR3B 1371/4885

“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.