SCHEMBL4099466

SCHEMBL4099466

CCC(C(=O)O)c1ccc(N(C)C(=N)N)cc1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.49
ALDH1A1 P00352 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.49
CPN1 P15169 1/20 0.44
CPB2 Q96IY4 1/20 0.44
AKR1C3 P42330 8/20 0.41
AKR1C2 P52895 8/20 0.41
AKR1C1 Q04828 1/20 0.41
PTGS1 P23219 1/20 0.41
HTR1A P08908 1/20 0.38
ADRA1A P35348 1/20 0.38
LMNA P02545 1/20 0.37
HTR3E A5X5Y0 1/20 0.36
HTR3B O95264 1/20 0.36
HTR3A P46098 1/20 0.36
HTR3D Q70Z44 1/20 0.36
HTR3C Q8WXA8 1/20 0.36
HTT P42858 1/20 0.35

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
SCHEMBL4100564 0.88 GAA (0.47) GAAALDH1A1L3MBTL1CPN1CPB2
SCHEMBL4103247 0.86 GAA (0.44) GAAALDH1A1L3MBTL1CPN1CPB2
SCHEMBL472310 0.80 ALDH1A1 (0.72) GAAALDH1A1L3MBTL1AKR1C3AKR1C2
SCHEMBL4093593 0.80 PTGS2 (0.47) GAAALDH1A1L3MBTL1AKR1C3AKR1C2
SCHEMBL1574429 0.78 AKR1C3 (0.58) GAAALDH1A1L3MBTL1AKR1C3AKR1C2
SCHEMBL4979723 0.78 CYP2C9 (0.41) GAAALDH1A1LMNAHTR3EHTR3B
SCHEMBL28331507 0.74 CPN1 (0.49) GAAALDH1A1L3MBTL1CPN1CPB2
SCHEMBL4110633 0.74 CRHBP (0.51) ALDH1A1CPN1CPB2AKR1C3AKR1C2
SCHEMBL2171847 0.73 AKR1C3 (0.50) GAAALDH1A1L3MBTL1CPN1CPB2
SCHEMBL262459 0.73 AKR1C3 (0.50) GAAALDH1A1L3MBTL1CPN1CPB2

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 GAA 4688/4885ALDH1A1 1963/4885L3MBTL1 4634/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 GAA 3613/4885ALDH1A1 1279/4885L3MBTL1 4802/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 GAA 4099/4885ALDH1A1 1073/4885L3MBTL1 4803/4885
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 GAA 1616/4885ALDH1A1 1610/4885L3MBTL1 1304/4885

“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.