SCHEMBL3759513

SCHEMBL3759513

CC(C)SC(C)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.53
CYP1A2 P05177 2/20 0.46
HSD17B10 Q99714 1/20 0.46
TSHR P16473 4/20 0.44
TDP1 Q9NUW8 4/20 0.42
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 1/20 0.39
SLC6A3 Q01959 1/20 0.39
KCNH2 Q12809 1/20 0.39
PTPRC P08575 1/20 0.39
S100A4 P26447 1/20 0.39
GPR35 Q9HC97 1/20 0.38
MAPT P10636 2/20 0.38
CDK5 Q00535 1/20 0.38
CDK5R1 Q15078 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
SCHEMBL22897641 0.84 ALDH1A1 (0.54) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL29559837 0.84 ALDH1A1 (0.54) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL15682757 0.82 ALDH1A1 (0.47) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL19514756 0.81 ALDH1A1 (0.55) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL16687493 0.79 ALDH1A1 (0.56) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL16284318 0.79 ALDH1A1 (0.56) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL254406 0.79 ALDH1A1 (0.56) ALDH1A1CYP1A2HSD17B10TSHRTDP1
SCHEMBL30800630 0.79 ALDH1A1 (0.56) ALDH1A1CYP1A2HSD17B10TSHRTDP1
Hydrochloric Acid SCHEMBL2890849 0.78 ALDH1A1 (0.51) ALDH1A1CYP1A2HSD17B10TSHRTDP1
Hydrochloric Acid SCHEMBL20521483 0.78 ALDH1A1 (0.51) ALDH1A1CYP1A2HSD17B10TSHRTDP1

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
EP-1771069-B1 N-(2-(HYDROXYMETHYL) PHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DERIVATIVES AND RELATED COMPOUNDS AS MICROBICIDAL ACTIVE INGREDIENTS FOR PHYTO-PROTECTION AND THE PROTECTION OF MATERIALS BAYER CROPSCIENCE AG (DE) 2014-05-07 EP disclosed
US-7842710-B2 Carboxamides BAYER CROPSCIENCE AG (DE) 2010-11-30 US disclosed
US-7842710-B2 Carboxamides BAYER CROPSCIENCE AG (DE) 2010-11-30 US disclosed
US-7842710-B2 Carboxamides BAYER CROPSCIENCE AG (DE) 2010-11-30 US disclosed
US-20080058389-A1 Carboxamides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2008-03-06 US disclosed
EP-1771069-A1 N-(2-(HYDROXYMETHYL) PHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DERIVATIVES AND RELATED COMPOUNDS AS MICROBICIDAL ACTIVE INGREDIENTS FOR PHYTO-PROTECTION AND THE PROTECTION OF MATERIALS Bayer CropScience Aktiengesellschaft (DE) 2007-04-11 EP disclosed
WO-2005074686-A1 N-(2-(HYDROXYMETHYL) PHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DERIVATIVES AND RELATED COMPOUNDS AS MICROBICIDAL ACTIVE INGREDIENTS FOR PHYTO-PROTECTION AND THE PROTECTION OF MATERIALS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2005-08-18 WO 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 (1 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-20080058389-A1 Carboxamides CBR3, CBR1, H1-10 ALDH1A1 1944/4885CYP1A2 1998/4885HSD17B10 1200/4885

“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.