SCHEMBL4016895

SCHEMBL4016895

S=c1nc(-c2cccnc2)[nH][nH]1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DCUN1D1 Q96GG9 3/20 0.63
ALDH1A1 P00352 8/20 0.53
KDM4E B2RXH2 6/20 0.53
HPGD P15428 5/20 0.53
GAA P10253 4/20 0.53
GFER P55789 4/20 0.53
MPI P34949 3/20 0.53
ALOX12 P18054 2/20 0.53
ALOX15 P16050 2/20 0.53
HSD17B10 Q99714 2/20 0.53
APOBEC3G Q9HC16 2/20 0.50
CYP2A6 P11509 2/20 0.50
PKM P14618 1/20 0.50
CYP1A2 P05177 1/20 0.50
CYP3A4 P08684 1/20 0.50
LDHA P00338 1/20 0.47
EPHX2 P34913 1/20 0.47
TDP1 Q9NUW8 1/20 0.46
BTK Q06187 1/20 0.46
RXFP1 Q9HBX9 1/20 0.46

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
SCHEMBL7688464 0.78 DCUN1D1 (1.00) DCUN1D1ALDH1A1KDM4EHPGDGAA
SCHEMBL4017424 0.76 DCUN1D1 (0.67) DCUN1D1ALDH1A1KDM4EHPGDGAA
SCHEMBL8008602 0.70 BTK (0.69) ALDH1A1KDM4EHSD17B10CYP2A6CYP1A2
SCHEMBL120088 0.70 CYP2A6 (1.00) ALDH1A1KDM4EHPGDALOX15HSD17B10
SCHEMBL29419014 0.70 CYP2A6 (1.00) ALDH1A1KDM4EHPGDALOX15HSD17B10
SCHEMBL30473120 0.70 CYP2A6 (1.00) ALDH1A1KDM4EHPGDALOX15HSD17B10
SCHEMBL15966811 0.68 HPGD (0.71) ALDH1A1KDM4EHPGDGAAALOX15
SCHEMBL7843414 0.68 BTK (0.47) ALDH1A1KDM4EHPGDALOX15HSD17B10
Hydrochloric Acid SCHEMBL4831090 0.67 CYP2A6 (0.94) ALDH1A1KDM4EHPGDALOX15HSD17B10
SCHEMBL28275760 0.67 CYP2A6 (0.94) ALDH1A1KDM4EHPGDALOX15HSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-4097285-B1 SUBSTITUTED THIOL MELT ADDITIVES 3M INNOVATIVE PROPERTIES COMPANY (US) 2024-06-26 EP disclosed
EP-4097284-B1 SUBSTITUTED THIOLATE SALT MELT ADDITIVES 3M INNOVATIVE PROPERTIES COMPANY (US) 2024-05-29 EP disclosed
US-11982031-B2 Substituted thiol melt additives 3M INNOVATIVE PROPERTIES COMPANY (US) 2024-05-14 US disclosed
US-20230067250-A1 SUBSTITUTED THIOL MELT ADDITIVES 3M INNOVATIVE PROPERTIES COMPANY 2023-03-02 US disclosed
WO-2009087218-A1 THIAZOLTRIAZOLES AND THIAZOLIMIDAZOLES AS ANTAGONISTS OF THE MGLUR5 RECEPTOR GLAXO GROUP LIMITED (GB) 2009-07-16 WO disclosed