SCHEMBL2813545

SCHEMBL2813545

N=C(N)SCc1ccc2ccccc2c1CSC(=N)N

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 5/20 0.66
HPGD P15428 2/20 0.66
SMN1; SMN2 Q16637 4/20 0.57
CYP3A4 P08684 3/20 0.57
TP53 P04637 2/20 0.57
CYP1A2 P05177 2/20 0.57
CYP2D6 P10635 2/20 0.57
HIF1A Q16665 1/20 0.57
MAPT P10636 3/20 0.55
KDM4E B2RXH2 2/20 0.55
ALDH1A1 P00352 2/20 0.55
HSD17B10 Q99714 1/20 0.55
IDO1 P14902 7/20 0.51
TAAR1 Q96RJ0 3/20 0.51
LMNA P02545 3/20 0.51
SLC11A2 P49281 2/20 0.51
NOS1 P29475 2/20 0.50
NOS3 P29474 1/20 0.50
NOS2 P35228 1/20 0.50
ATP1A1 P05023 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
Bromide SCHEMBL2810299 0.98 HTT (0.64) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL13994610 0.89 HTT (0.60) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL11940549 0.85 HTT (0.56) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL14355160 0.83 SMN1; SMN2 (0.65) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL14355157 0.82 HTT (0.64) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL3687722 0.81 HTT (0.58) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL13779244 0.81 HTT (0.96) HTTHPGDSMN1; SMN2CYP3A4TP53
Bromide SCHEMBL4438773 0.80 HTT (0.57) HTTHPGDSMN1; SMN2CYP3A4TP53
Pseudourea SCHEMBL29426454 0.80 SMN1; SMN2 (0.82) HTTHPGDSMN1; SMN2CYP3A4TP53
SCHEMBL3683836 0.76 HTT (0.49) HTTHPGDSMN1; SMN2CYP3A4TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010005851-A1 COMBINATION THERAPY FOR TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2010-01-14 WO claimed
EP-2068855-A2 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2009-06-17 EP claimed
WO-2008151288-A2 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2008-12-11 WO claimed
US-20200239452-A1 IDO/TDO Inhibitor CANBAS CO., LTD. (JP) 2020-07-30 US disclosed
WO-2019078246-A1 IDO/TDO INHIBITOR 一般社団法人ファルマバレープロジェクト支援機構 2019-04-25 WO disclosed
US-20100240713-A1 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2010-09-23 US disclosed
US-20100240713-A1 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2010-09-23 US disclosed
US-20100240713-A1 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2010-09-23 US disclosed
WO-2010005851-A1 COMBINATION THERAPY FOR TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2010-01-14 WO disclosed
EP-2068855-A2 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2009-06-17 EP disclosed
WO-2008151288-A2 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2008-12-11 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 (2 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-20200239452-A1 IDO/TDO Inhibitor IDO1, IDO2, TDO2 HTT 71/4885HPGD 1152/4885SMN1; SMN2 1967/4885
US-20100240713-A1 AROMATIC AND HETEROAROMATIC COMPOUNDS USEFUL IN TREATING IRON DISORDERS SLC40A1, PAH, FECH HTT 311/4885HPGD 740/4885SMN1; SMN2 2035/4885

“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.