SCHEMBL4099993

SCHEMBL4099993

NC(N)=Nc1ccc(O)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 1.00
CA1 P00915 2/20 1.00
CA2 P00918 2/20 1.00
CA9 Q16790 2/20 1.00
POLB P06746 1/20 0.78
GAA P10253 1/20 0.67
NOS3 P29474 1/20 0.65
NOS2 P35228 1/20 0.65
SLC22A2 O15244 6/20 0.61
SLC22A1 O15245 6/20 0.61
SLC22A3 O75751 6/20 0.61
PLAU P00749 5/20 0.61
HTR3E A5X5Y0 4/20 0.61
HTR3B O95264 4/20 0.61
HTR3A P46098 4/20 0.61
HTR3D Q70Z44 4/20 0.61
HTR3C Q8WXA8 4/20 0.61
CYP2D6 P10635 1/20 0.61
CYP2C19 P33261 1/20 0.61
TDP1 Q9NUW8 1/20 0.61

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
Hydrochloric Acid SCHEMBL3126857 0.97 CA12 (1.00) CA12CA1CA2CA9POLB
Nitric Acid SCHEMBL6033862 0.85 CA12 (0.72) CA12CA1CA2CA9POLB
SCHEMBL1738380 0.80 POLB (0.82) CA12CA1CA2CA9POLB
SCHEMBL5605757 0.78 POLB (0.78) CA12CA1CA2CA9POLB
Iodide SCHEMBL3529244 0.77 CA12 (0.62) CA12CA1CA2CA9POLB
SCHEMBL2447318 0.76 SLC22A2 (1.00) CA12CA1CA2CA9POLB
SCHEMBL4100900 0.76 HTR3E (1.00) CA12CA1CA2CA9POLB
Hydrochloric Acid SCHEMBL7249756 0.76 POLB (0.74) CA12CA1CA2CA9POLB
SCHEMBL7624064 0.76 SLC22A2 (1.00) CA12CA1CA2CA9POLB
SCHEMBL166140 0.76 SLC22A2 (1.00) CA12CA1CA2CA9POLB

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
CN-1860104-A 2-aminophenyl-4-phenylpyrimidines as kinase inhibitors CYCLACEL LTD (GB) 2006-11-08 CN 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 CA12 2835/4885CA1 3081/4885CA2 1106/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 CA12 3511/4885CA1 3572/4885CA2 3522/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 CA12 3323/4885CA1 3665/4885CA2 3761/4885
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 CA12 2752/4885CA1 2285/4885CA2 1238/4885

“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.