SCHEMBL4100747

SCHEMBL4100747

N=C(NC(N)=O)Nc1ccccc1F

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 10/20 0.56
NPC1 O15118 7/20 0.56
SMN1; SMN2 Q16637 5/20 0.56
ALDH1A1 P00352 4/20 0.49
MEN1 O00255 4/20 0.49
KMT2A Q03164 4/20 0.49
HTT P42858 3/20 0.47
POLB P06746 1/20 0.46
NPSR1 Q6W5P4 2/20 0.45
TSHR P16473 1/20 0.45
KDM4E B2RXH2 1/20 0.45
ALOX12 P18054 1/20 0.45
MAPT P10636 2/20 0.45
GAA P10253 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
SCHEMBL4100748 0.86 RAB9A (0.50) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
Hydrochloric Acid SCHEMBL16701880 0.84 RAB9A (0.48) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL11249510 0.84 SMN1; SMN2 (0.51) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL29757931 0.83 RAB9A (0.72) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL157188 0.83 RAB9A (0.72) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL4347560 0.82 RAB9A (0.71) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
Hydrochloric Acid SCHEMBL8393338 0.81 RAB9A (0.69) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL30050422 0.81 RAB9A (0.61) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL173455 0.81 RAB9A (0.61) RAB9ANPC1SMN1; SMN2ALDH1A1MEN1
SCHEMBL4098970 0.81 KMT2A (0.46) ALDH1A1MEN1KMT2AHTTKDM4E

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 7 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-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 RAB9A 2870/4885NPC1 4841/4885SMN1; SMN2 3027/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 RAB9A 1539/4885NPC1 4782/4885SMN1; SMN2 3724/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 RAB9A 2224/4885NPC1 4747/4885SMN1; SMN2 3508/4885
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 RAB9A 1450/4885NPC1 4179/4885SMN1; SMN2 3800/4885

“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.