SCHEMBL4099568

SCHEMBL4099568

N=C(N)NC(=N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.46
GPR35 Q9HC97 1/20 0.43
TACR1 P25103 1/20 0.43
P2RX1 P51575 7/20 0.42
LMNA P02545 1/20 0.42
ACP1 P24666 2/20 0.41
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA9 Q16790 1/20 0.41
IKBKE Q14164 1/20 0.40
P2RX4 Q99571 1/20 0.40
P2RX7 Q99572 1/20 0.40
KDM4E B2RXH2 1/20 0.39
JUN P05412 1/20 0.39
NFKB1 P19838 1/20 0.39
NFKB2 Q00653 1/20 0.39
RELA Q04206 1/20 0.39
PTPN7 P35236 1/20 0.38
PTPN12 Q05209 1/20 0.38

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
Hydrochloric Acid SCHEMBL16701755 0.98 MAPT (0.45) MAPTGPR35TACR1P2RX1LMNA
SCHEMBL4099566 0.86 MAPT (0.51) MAPTGPR35TACR1P2RX1LMNA
SCHEMBL11884384 0.85 MAPT (0.52) MAPTGPR35TACR1P2RX1LMNA
SCHEMBL14458130 0.85 MAPT (0.55) MAPTGPR35TACR1P2RX1LMNA
SCHEMBL4100624 0.83 ALDH1A1 (0.55) MAPTLMNACA12CA1CA2
Hydrochloric Acid SCHEMBL5598006 0.83 MAPT (0.53) MAPTGPR35TACR1P2RX1LMNA
Hydrochloric Acid SCHEMBL9666367 0.82 ALDH1A1 (0.54) MAPTLMNACA12CA1CA2
SCHEMBL4099321 0.82 KIF11 (0.53) MAPTCA12CA1CA2CA9
Hydrochloric Acid SCHEMBL16701795 0.81 KIF11 (0.51) MAPTCA12CA1CA2CA9
SCHEMBL11814323 0.81 MAPT (0.57) MAPTGPR35TACR1P2RX1LMNA

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-9751833-B2 Antimicrobial biguanide metal complexes SMITH & NEPHEW PLC (GB) 2017-09-05 US disclosed
EP-1902059-B1 ANTIMICROBIAL BIGUANIDE METAL COMPLEXES SMITH & NEPHEW (GB) 2016-12-21 EP disclosed
CN-101253182-B Antimicrobial biguanide metal complexes SMITH & NEPHEW 2015-05-06 CN 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-20090123513-A1 Antimicrobial Biguanide Metal Complexes SMITH & NEPHEW PLC (GB) 2009-05-14 US disclosed
EP-1902059-A1 ANTIMICROBIAL BIGUANIDE METAL COMPLEXES Smith & Nephew, PLC (GB) 2008-03-26 EP disclosed
WO-2007000590-A1 ANTIMICROBIAL BIGUANIDE METAL COMPLEXES SMITH & NEPHEW PLC (GB) 2007-01-04 WO 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 (5 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-20090123513-A1 Antimicrobial Biguanide Metal Complexes GLMN, SOD1, MB MAPT 4032/4885GPR35 2882/4885TACR1 2832/4885
US-20090139537-A1 HAIR RELAXING COMPOSITION COMPRISING AT LEAST ONE NON-HYDROXIDE IMINE KRT18, INMT, INHA MAPT 2845/4885GPR35 286/4885TACR1 1560/4885
US-20090194124-A1 Hair Shaping Kit and Process Comprising at Least One Non-Hydroxide Imine KRT18, KIT, PRDM7 MAPT 2382/4885GPR35 2900/4885TACR1 3652/4885
US-20050129645-A1 Hair shaping composition comprising at least one non-hydroxide imine KRT18, INHA, H1-5 MAPT 2407/4885GPR35 2719/4885TACR1 3666/4885
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 3332/4885GPR35 447/4885TACR1 987/4885

“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.