SCHEMBL4094826

SCHEMBL4094826

N=C(NCCCCCCNC(=O)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 11/20 0.49
SLC6A3 Q01959 3/20 0.46
HDAC1 Q13547 1/20 0.46
NPC1 O15118 1/20 0.45
RAB9A P51151 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2C19 P33261 1/20 0.44
FOLH1 Q04609 1/20 0.44
HDAC8 Q9BY41 1/20 0.43
CASR P41180 1/20 0.43

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
SCHEMBL16872738 0.94 CNR1 (0.49) CNR1SLC6A3NPC1RAB9ASMN1; SMN2
Chlorhexidine SCHEMBL4173718 0.92 CNR1 (0.48) CNR1SLC6A3NPC1RAB9ASMN1; SMN2
SCHEMBL6365499 0.91 LMNA (0.46) CNR1SLC6A3SMN1; SMN2HDAC8
Chlorhexidine SCHEMBL3984 0.91 LMNA (0.46) CNR1SLC6A3SMN1; SMN2HDAC8
Chlorhexidine SCHEMBL1550787 0.91 LMNA (0.46) CNR1SLC6A3SMN1; SMN2HDAC8
Chlorhexidine SCHEMBL1551122 0.91 LMNA (0.46) CNR1SLC6A3SMN1; SMN2HDAC8
Chlorhexidine SCHEMBL28091232 0.90 NPC1 (0.47) CNR1SLC6A3NPC1SMN1; SMN2HDAC8
Chlorhexidine SCHEMBL2152457 0.90 CNR1 (0.47) CNR1SLC6A3NPC1RAB9ASMN1; SMN2
Chlorhexidine SCHEMBL23117798 0.90 LMNA (0.45) CNR1SLC6A3SMN1; SMN2HDAC8
Chlorhexidine SCHEMBL12498706 0.90 LMNA (0.45) CNR1SLC6A3SMN1; SMN2HDAC8

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 CNR1 2553/4885SLC6A3 3819/4885HDAC1 1424/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 CNR1 4878/4885SLC6A3 4797/4885HDAC1 2242/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 CNR1 4847/4885SLC6A3 4756/4885HDAC1 1895/4885
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 CNR1 3706/4885SLC6A3 1666/4885HDAC1 3208/4885

“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.