SCHEMBL4099108

SCHEMBL4099108

Cc1cc(O)nc(NC(N)=Nc2ccc(C(F)(F)F)cc2)n1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR3E A5X5Y0 1/20 0.44
HTR3B O95264 1/20 0.44
PLAU P00749 1/20 0.44
HTR3A P46098 1/20 0.44
HTR3D Q70Z44 1/20 0.44
HTR3C Q8WXA8 1/20 0.44
KIF11 P52732 1/20 0.43
NOS1 P29475 5/20 0.42
NOS3 P29474 3/20 0.42
LMNA P02545 3/20 0.40
ALDH1A1 P00352 3/20 0.40
NOS2 P35228 2/20 0.40
BLM P54132 2/20 0.40
NPSR1 Q6W5P4 2/20 0.40
TP53 P04637 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
ALOX15 P16050 1/20 0.40
MAPK1 P28482 1/20 0.40
CYP2C19 P33261 1/20 0.40

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
SCHEMBL4108930 0.87 HTR3E (0.50) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL4100865 0.84 NOS3 (0.43) NOS1NOS3LMNANOS2MEN1
SCHEMBL4093098 0.83 LMNA (0.52) NOS1LMNACYP1A2MEN1NPC1
SCHEMBL4105759 0.81 ADORA2A (0.55) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL14862035 0.78 RAC1 (0.59) NOS1NOS3LMNAALDH1A1NOS2
SCHEMBL4099104 0.74 MAPT (0.40) LMNAALDH1A1BLMNPSR1TP53
SCHEMBL10501448 0.74 CYP1A2 (0.49) HTR3EHTR3BPLAUHTR3AHTR3D
SCHEMBL10501444 0.74 CYP1A2 (0.49) HTR3EHTR3BPLAUHTR3AHTR3D
SCHEMBL10498921 0.74 LMNA (0.61) NOS1LMNAALDH1A1NPSR1CYP1A2
SCHEMBL10498925 0.74 LMNA (0.61) NOS1LMNAALDH1A1NPSR1CYP1A2

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 HTR3E 755/4885HTR3B 795/4885PLAU 3293/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 HTR3E 2678/4885HTR3B 2709/4885PLAU 2513/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 HTR3E 2522/4885HTR3B 2697/4885PLAU 3522/4885
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 HTR3E 2040/4885HTR3B 1371/4885PLAU 2119/4885

“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.