SCHEMBL4099319

SCHEMBL4099319

N=C(NC(N)=O)Nc1ccc(C(F)(F)F)cc1

nearest known ligand 0.63

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 2/20 0.63
EPHX2 P34913 1/20 0.58
PTGS1 P23219 4/20 0.55
NPC1 O15118 1/20 0.54
RAB9A P51151 1/20 0.54
TRPV1 Q8NER1 3/20 0.51
TGM2 P21980 1/20 0.50
RORC P51449 1/20 0.50
ALDH1A1 P00352 1/20 0.49
CA12 O43570 1/20 0.49
CA1 P00915 1/20 0.49
CA2 P00918 1/20 0.49
MAPT P10636 1/20 0.49
CA9 Q16790 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.48

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
SCHEMBL4099321 0.86 KIF11 (0.53) KIF11EPHX2PTGS1NPC1RAB9A
Hydrochloric Acid SCHEMBL16701795 0.85 KIF11 (0.51) KIF11EPHX2PTGS1NPC1RAB9A
SCHEMBL4099566 0.83 MAPT (0.51) MAPT
SCHEMBL167549 0.82 KIF11 (0.89) KIF11EPHX2PTGS1NPC1RAB9A
SCHEMBL4100619 0.81 MAPT (0.60) KIF11PTGS1RAB9AALDH1A1MAPT
SCHEMBL4101986 0.81 ALDH1A1 (0.66) NPC1RAB9ATGM2ALDH1A1CA12
SCHEMBL11058297 0.80 EPHX2 (0.68) KIF11EPHX2PTGS1NPC1RAB9A
SCHEMBL2945477 0.80 EPHX2 (0.58) KIF11EPHX2PTGS1NPC1RAB9A
SCHEMBL4104599 0.80 EPHX2 (0.61) EPHX2NPC1RAB9ATRPV1MAPT
SCHEMBL11816841 0.79 RAB9A (0.57) KIF11EPHX2PTGS1NPC1RAB9A

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 9 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
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
US-4326074-A ANTIDIARRHEA AGENTS WILLIAM H. RORER, INC. (US) 1982-04-20 US disclosed
US-4115564-A Treatment of diarrhea with amidinoureas WILLIAM H. RORER, INC. (US) 1978-09-19 US disclosed
US-4088785-A HYPOTENSIVE AGENTS WILLIAM H. RORER, INC. (US) 1978-05-09 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 KIF11 861/4885EPHX2 3781/4885PTGS1 625/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 KIF11 1065/4885EPHX2 2648/4885PTGS1 3030/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 KIF11 1591/4885EPHX2 2936/4885PTGS1 3221/4885
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 KIF11 2804/4885EPHX2 3448/4885PTGS1 1426/4885

“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.