SCHEMBL4581653

SCHEMBL4581653

C[C@@H](n1c(N)nc2ccccc21)C(C)(C)C

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 1/20 0.49
CYP1A2 P05177 1/20 0.47
CYP2D6 P10635 1/20 0.47
HTT P42858 1/20 0.47
RPS6KB1 P23443 1/20 0.47
GSK3B P49841 1/20 0.47
ROCK1 Q13464 1/20 0.47
HSD17B10 Q99714 1/20 0.46
NOD1 Q9Y239 2/20 0.46
POLB P06746 1/20 0.45
CXCR4 P61073 1/20 0.44
TLR8 Q9NR97 2/20 0.43
GAA P10253 2/20 0.42
CXCL8 P10145 1/20 0.42
NOD2 Q9HC29 1/20 0.42
TDP1 Q9NUW8 1/20 0.41
TSHR P16473 2/20 0.41
LMNA P02545 1/20 0.41
KDM4E B2RXH2 1/20 0.41
NPC1 O15118 1/20 0.41

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
SCHEMBL4581651 1.00 NOS2 (0.49) NOS2CYP1A2CYP2D6HTTRPS6KB1
SCHEMBL1980314 0.84 HSD17B10 (0.57) NOS2CYP1A2CYP2D6HTTRPS6KB1
SCHEMBL7847984 0.82 NOS2 (0.55) NOS2CYP1A2CYP2D6HTTRPS6KB1
Bromide SCHEMBL1982279 0.82 HSD17B10 (0.56) NOS2CYP1A2CYP2D6HTTRPS6KB1
SCHEMBL989291 0.78 GRM5 (0.39) CYP1A2CYP2D6HTTHSD17B10NOD1
SCHEMBL989292 0.78 GRM5 (0.39) CYP1A2CYP2D6HTTHSD17B10NOD1
SCHEMBL990060 0.78 GRM5 (0.39) CYP1A2CYP2D6HTTHSD17B10NOD1
SCHEMBL989513 0.77 PI4KB (0.46) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL991367 0.77 PI4KB (0.46) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL989515 0.77 PI4KB (0.46) KDM4ENPC1RAB9ASMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080227839-A1 Kinase Inhibitors ELI LILLY AND COMPANY 2008-09-18 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 (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-20080227839-A1 Kinase Inhibitors ABL1, MAP3K20, MAP3K19 NOS2 3717/4885CYP1A2 3740/4885CYP2D6 2928/4885

“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.