SCHEMBL4100619

SCHEMBL4100619

N=C(NC(N)=O)Nc1cccc(C(F)(F)F)c1

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.60
ALDH1A1 P00352 4/20 0.60
KIF11 P52732 1/20 0.59
HTT P42858 2/20 0.58
LMNA P02545 1/20 0.58
PKM P14618 1/20 0.58
MEN1 O00255 3/20 0.57
KMT2A Q03164 3/20 0.57
RAB9A P51151 1/20 0.57
PTGS1 P23219 2/20 0.57
TP53 P04637 1/20 0.55
P2RX1 P51575 1/20 0.55
NPSR1 Q6W5P4 2/20 0.54
GAA P10253 1/20 0.54
XBP1 P17861 1/20 0.54
USP2 O75604 1/20 0.53
TSHR P16473 1/20 0.53
KCNMA1 Q12791 1/20 0.53
IDO1 P14902 1/20 0.52
KCNK3 O14649 1/20 0.52

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
SCHEMBL4100624 0.88 ALDH1A1 (0.55) MAPTALDH1A1KIF11HTTLMNA
Hydrochloric Acid SCHEMBL9666367 0.87 ALDH1A1 (0.54) MAPTALDH1A1KIF11HTTLMNA
SCHEMBL4099566 0.84 MAPT (0.51) MAPTLMNAP2RX1
SCHEMBL167618 0.84 KIF11 (0.79) MAPTALDH1A1KIF11HTTLMNA
SCHEMBL2288364 0.84 MAPT (0.64) MAPTALDH1A1HTTLMNAPKM
Hydrochloric Acid SCHEMBL30543132 0.83 KIF11 (0.77) MAPTALDH1A1KIF11HTTLMNA
Hydrochloric Acid SCHEMBL27946916 0.83 KIF11 (0.77) MAPTALDH1A1KIF11HTTLMNA
Bicarbonate SCHEMBL7469511 0.82 MAPT (0.65) MAPTALDH1A1KIF11HTTLMNA
SCHEMBL4099319 0.81 KIF11 (0.63) MAPTALDH1A1KIF11RAB9APTGS1
SCHEMBL1999954 0.81 ALDH1A1 (0.61) MAPTALDH1A1KIF11HTTLMNA

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3154980-B1 TETRAHYDROTRIAZOLOPYRIMIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME AND USES CHIESI FARM SPA (IT) 2021-08-04 EP disclosed
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 MAPT 2845/4885ALDH1A1 1963/4885KIF11 861/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 MAPT 2382/4885ALDH1A1 1279/4885KIF11 1065/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 MAPT 2407/4885ALDH1A1 1073/4885KIF11 1591/4885
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 MAPT 3332/4885ALDH1A1 1610/4885KIF11 2804/4885

“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.