SCHEMBL4093593

SCHEMBL4093593

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

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 7/20 0.47
PTGS1 P23219 6/20 0.45
CYP2C9 P11712 4/20 0.45
LMNA P02545 3/20 0.45
AKR1C3 P42330 2/20 0.45
CXCR1 P25024 2/20 0.45
CXCR2 P25025 2/20 0.45
ALB P02768 1/20 0.45
ESR1 P03372 1/20 0.45
ALOX5 P09917 1/20 0.45
RARB P10826 1/20 0.45
ADRB3 P13945 1/20 0.45
NFKB1 P19838 1/20 0.45
HTR2A P28223 1/20 0.45
NR1I3 Q14994 1/20 0.45
SLC22A6 Q4U2R8 1/20 0.45
CXCL8 P10145 1/20 0.45
TSHR P16473 1/20 0.45
AKR1C2 P52895 1/20 0.45
BLM P54132 1/20 0.45

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
SCHEMBL4099466 0.80 GAA (0.49) PTGS1LMNAAKR1C3AKR1C2HTR3E
SCHEMBL472280 0.78 ALDH1A1 (0.58) PTGS2PTGS1CYP2C9LMNAAKR1C3
SCHEMBL4100564 0.77 GAA (0.47) PTGS2PTGS1CYP2C9LMNAHTR3E
SCHEMBL59197 0.75 PTGS2 (0.74) PTGS2PTGS1CYP2C9LMNAAKR1C3
SCHEMBL12792667 0.75 CPN1 (0.57) PTGS2PTGS1CYP2C9LMNAAKR1C3
SCHEMBL4094793 0.75 NPC1 (0.49) TSHRHTR3EHTR3BHTR3AHTR3D
SCHEMBL4103247 0.75 GAA (0.44) LMNAHTR3EHTR3BHTR3AHTR3D
SCHEMBL4979723 0.75 CYP2C9 (0.41) CYP2C9LMNATSHRHTR3EHTR3B
Guanidine SCHEMBL5344605 0.74 PTGS2 (0.62) PTGS2PTGS1CYP2C9LMNAAKR1C3
Hydrochloric Acid SCHEMBL7561662 0.74 NPC1 (0.47) TSHRHTR3EHTR3BHTR3AHTR3D

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 PTGS2 1136/4885PTGS1 625/4885CYP2C9 1907/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 PTGS2 3772/4885PTGS1 3030/4885CYP2C9 1589/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 PTGS2 4066/4885PTGS1 3221/4885CYP2C9 2062/4885
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 PTGS2 1911/4885PTGS1 1426/4885CYP2C9 1641/4885

“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.