SCHEMBL4536288

SCHEMBL4536288

[c]1ccnc(-c2nccs2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDPK1 O15530 1/20 0.44
RAB9A P51151 1/20 0.43
HSP90AA1 P07900 1/20 0.42
CYP2A6 P11509 1/20 0.39
ADRB2 P07550 1/20 0.36
SPHK2 Q9NRA0 1/20 0.36
SPHK1 Q9NYA1 1/20 0.36
LOXL2 Q9Y4K0 1/20 0.35
SMPD3 Q9NY59 1/20 0.35
SYK P43405 4/20 0.34
METAP1 P53582 1/20 0.34
ADORA2A P29274 1/20 0.34
ADORA1 P30542 1/20 0.34
CYP1A1 P04798 5/20 0.33
CYP1A2 P05177 5/20 0.33
CYP1B1 Q16678 5/20 0.33
SRC P12931 1/20 0.33
CDK2 P24941 1/20 0.33
ZAP70 P43403 1/20 0.33
ALDH1A1 P00352 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
SCHEMBL1450328 0.75 KDM4E (0.36) RAB9AHSP90AA1METAP1CYP1A2ALDH1A1
SCHEMBL533513 0.73 PDPK1 (0.60) PDPK1RAB9AHSP90AA1CYP2A6ADRB2
SCHEMBL30511083 0.72
SCHEMBL452340 0.71 KDM4E (0.57) PDPK1RAB9AHSP90AA1CYP2A6METAP1
SCHEMBL6617218 0.71 KDM4E (0.48) RAB9ACYP2A6CYP1A2ALDH1A1HSD17B10
SCHEMBL17701258 0.71 RAB9A (0.42) PDPK1RAB9AHSP90AA1CYP2A6ADRB2
SCHEMBL745903 0.71 HSP90AA1 (0.44) PDPK1RAB9AHSP90AA1CYP2A6ADRB2
SCHEMBL102331 0.69 PDPK1 (0.59) PDPK1RAB9AHSP90AA1CYP2A6ADRB2
Ammonia Solution, Strong SCHEMBL28442530 0.69 KDM4E (0.55) PDPK1RAB9AHSP90AA1CYP2A6SYK
Fluoride SCHEMBL27903468 0.69 KDM4E (0.55) PDPK1RAB9AHSP90AA1CYP2A6SYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9242970-B2 Lactam derivatives useful as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2016-01-26 US claimed
EP-2638008-B1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2015-07-01 EP claimed
US-20130237525-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2013-09-12 US claimed
CN-103201261-A Lactam derivatives as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD 2013-07-10 CN claimed
CN-105051019-B Compound, electron transport material, and organic electroluminescent element using the electron transport material 捷恩智株式会社 2018-06-12 CN disclosed
US-20160118598-A1 ELECTRON TRANSPORT MATERIAL AND ORGANIC ELECTROLUMINESCENT DEVICE USING SAME JNC CORPORATION (JP) 2016-04-28 US disclosed
US-9242970-B2 Lactam derivatives useful as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2016-01-26 US disclosed
CN-105051019-A Electron transport material and organic electroluminescent element using the same JNC CORP 2015-11-11 CN disclosed
EP-2638008-B1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2015-07-01 EP disclosed
EP-2638008-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2013-09-18 EP disclosed
US-20130237525-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2013-09-12 US disclosed
CN-103201261-A Lactam derivatives as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD 2013-07-10 CN disclosed
EP-2358710-B1 AKT AND P70 S6 KINASE INHIBITORS LILLY CO ELI (US) 2012-08-15 EP disclosed
WO-2012063207-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2012-05-18 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 (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-20130237525-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NPY1R PDPK1 1902/4885RAB9A 1662/4885HSP90AA1 4387/4885
US-20160118598-A1 ELECTRON TRANSPORT MATERIAL AND ORGANIC ELECTROLUMINESCENT DEVICE USING SAME HVCN1, VDAC1, SLC26A3 PDPK1 4680/4885RAB9A 3067/4885HSP90AA1 4394/4885

“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.