SCHEMBL2399145

SCHEMBL2399145

CC(C)(C)CCN(Cc1cccnc1)C(=O)c1ncn(-c2cc(Cl)c(O)c(Cl)c2)n1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD17B13 Q7Z5P4 2/20 0.38
TRPM8 Q7Z2W7 1/20 0.38
NR1H4 Q96RI1 1/20 0.38
GPBAR1 Q8TDU6 2/20 0.37
PDK1 Q15118 3/20 0.37
ALKBH5 Q6P6C2 1/20 0.35
RIPK1 Q13546 1/20 0.35
NOTUM Q6P988 1/20 0.35
CACNA2D1 P54289 1/20 0.34
LMNA P02545 1/20 0.34
HPGD P15428 1/20 0.34
ALDH1A1 P00352 2/20 0.34
MAPT P10636 2/20 0.34
GRM5 P41594 1/20 0.34
HSP90AA1 P07900 1/20 0.34
HSP90B1 P14625 1/20 0.34
GAA P10253 1/20 0.34
MAPK1 P28482 1/20 0.34
KDM4E B2RXH2 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL2400293 0.90 MAPT (0.38) HSD17B13NOTUMMAPTHSP90AA1
SCHEMBL2399030 0.87 ALKBH5 (0.44) HSD17B13TRPM8GPBAR1PDK1ALKBH5
SCHEMBL2398510 0.87 ALKBH5 (0.40) HSD17B13TRPM8NR1H4GPBAR1PDK1
SCHEMBL2399668 0.85 NOTUM (0.43) HSD17B13NOTUMMAPK1
SCHEMBL2398024 0.85 NOTUM (0.41) HSD17B13TRPM8GPBAR1PDK1ALKBH5
SCHEMBL2398017 0.84 HSD17B13 (0.38) HSD17B13TRPM8NOTUMALDH1A1
SCHEMBL2397613 0.84 ALKBH5 (0.41) HSD17B13TRPM8GPBAR1PDK1ALKBH5
SCHEMBL2396944 0.83 GRIN2B (0.40) HSD17B13TRPM8GPBAR1MAPTKDM4E
SCHEMBL2400853 0.82 SLC6A9 (0.44) HSD17B13TRPM8NOTUM
SCHEMBL2397723 0.81 ALKBH5 (0.42) HSD17B13TRPM8GPBAR1PDK1ALKBH5

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
US-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES INSTITUTE FOR ONEWORLD HEALTH (US) 2011-09-29 US claimed
US-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES INSTITUTE FOR ONEWORLD HEALTH (US) 2011-09-29 US disclosed
US-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES INSTITUTE FOR ONEWORLD HEALTH (US) 2011-09-29 US disclosed
US-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES INSTITUTE FOR ONEWORLD HEALTH (US) 2011-09-29 US disclosed
US-20100144733-A1 Compounds, compositions and methods comprising heteroaromatic derivatives INSTITUTE FOR ONEWORLD HEALTH 2010-06-10 US disclosed
US-20100144733-A1 Compounds, compositions and methods comprising heteroaromatic derivatives INSTITUTE FOR ONEWORLD HEALTH 2010-06-10 US disclosed
US-20100144733-A1 Compounds, compositions and methods comprising heteroaromatic derivatives INSTITUTE FOR ONEWORLD HEALTH 2010-06-10 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 (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-20100144733-A1 Compounds, compositions and methods comprising heteroaromatic derivatives CFTR, PKD1, PKD2 HSD17B13 924/4885TRPM8 1546/4885NR1H4 28/4885
US-20110237528-A1 COMPOSITIONS AND METHODS COMPRISING IMIDAZOLE AND TRIAZOLE DERIVATIVES CFTR, PKD1, PKD2 HSD17B13 2192/4885TRPM8 1052/4885NR1H4 99/4885

“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.