SCHEMBL4094772

SCHEMBL4094772

N=C(N)NCCCCNCCCNC(=N)N

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 4/20 0.54
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
SMN1; SMN2 Q16637 1/20 0.54
ALOX15 P16050 3/20 0.48
CA12 O43570 4/20 0.41
CA2 P00918 4/20 0.41
CA4 P22748 4/20 0.41
CA6 P23280 4/20 0.41
CA5A P35218 4/20 0.41
CA7 P43166 4/20 0.41
CA9 Q16790 4/20 0.41
CA14 Q9ULX7 4/20 0.41
CA5B Q9Y2D0 4/20 0.41
CA3 P07451 3/20 0.41
F13A1 P00488 2/20 0.39
CYP2C19 P33261 2/20 0.39
THPO P40225 2/20 0.39
CASP2 P42575 1/20 0.39
RECQL P46063 1/20 0.39

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
SCHEMBL5497332 0.97 MEN1 (0.50) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
Bromide SCHEMBL31185235 0.95 MEN1 (0.48) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
Iminoctadiene SCHEMBL68055 0.95 CYP1A2 (0.59) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
SCHEMBL10414349 0.95 CYP1A2 (0.59) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
Iminoctadiene SCHEMBL8818876 0.95 CYP1A2 (0.59) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
Iminoctadiene SCHEMBL15757560 0.95 CYP1A2 (0.59) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
Hydrochloric Acid SCHEMBL7643487 0.92 SMN1; SMN2 (0.57) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
Iminoctadiene SCHEMBL14119356 0.92 SMN1; SMN2 (0.57) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
SCHEMBL9391127 0.91 CYP1A2 (0.54) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15
SCHEMBL3455317 0.89 MEN1 (0.56) CYP1A2MEN1KMT2ASMN1; SMN2ALOX15

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 12 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 claimed
US-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE L'OREAL S.A. 2009-06-04 US claimed
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 claimed
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine L'OREAL 2005-06-16 US claimed
EP-1532963-A1 Composition for straightening the hair comprising at least one imine not being an hydroxide L'OREAL (FR) 2005-05-25 EP claimed
EP-1532960-A1 Hair styling composition containing a non-hydroxide imine L'OREAL (FR) 2005-05-25 EP claimed
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 CYP1A2 1788/4885MEN1 261/4885KMT2A 322/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 CYP1A2 2280/4885MEN1 294/4885KMT2A 555/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 CYP1A2 2186/4885MEN1 237/4885KMT2A 949/4885
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 CYP1A2 2496/4885MEN1 455/4885KMT2A 665/4885

“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.