SCHEMBL1152269

SCHEMBL1152269

CC(C)COCC(CC(C#N)(c1ccccc1)c1ccccn1)N1CCCC1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 5/20 0.50
CYP2C19 P33261 3/20 0.50
CYP2D6 P10635 2/20 0.50
KCNH2 Q12809 4/20 0.42
LMNA P02545 3/20 0.42
MEN1 O00255 3/20 0.42
KMT2A Q03164 3/20 0.42
CHRM3 P20309 3/20 0.42
MAPT P10636 2/20 0.42
CHRM1 P11229 2/20 0.42
TSHR P16473 2/20 0.42
ADRB3 P13945 2/20 0.42
OPRK1 P41145 2/20 0.42
CYP1A2 P05177 1/20 0.42
HIF1A Q16665 1/20 0.42
HSD17B10 Q99714 1/20 0.42
MLNR O43193 1/20 0.42
CACNA1F O60840 1/20 0.42
NR1I2 O75469 1/20 0.42
KCNK2 O95069 1/20 0.42

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
SCHEMBL10838731 0.75 CYP3A4 (0.59) CYP3A4CYP2C19CYP2D6KCNH2MEN1
Hydrochloric Acid SCHEMBL11114957 0.74 CYP3A4 (0.58) CYP3A4CYP2C19CYP2D6KCNH2MEN1
SCHEMBL11600408 0.72 CYP3A4 (0.55) CYP3A4CYP2C19CYP2D6KCNH2CHRM3
SCHEMBL9397304 0.71 CYP2D6 (0.44) CYP3A4CYP2C19CYP2D6KCNH2CHRM3
SCHEMBL11616292 0.69 KCNA3 (0.73) CYP3A4CYP2C19CYP2D6KCNH2LMNA
Fronepidil SCHEMBL2109579 0.69 CYP3A4 (0.47) CYP3A4CYP2C19CYP2D6KCNH2LMNA
SCHEMBL9450076 0.69 CYP2D6 (0.45) CYP3A4CYP2C19CYP2D6KCNH2MEN1
SCHEMBL11010284 0.69 LMNA (0.46) CYP3A4CYP2C19CYP2D6KCNH2LMNA
SCHEMBL10675580 0.66 KCNH2 (0.77) CYP3A4CYP2C19CYP2D6KCNH2LMNA
SCHEMBL11471791 0.66 CCR1 (0.46) CYP3A4CYP2D6KCNH2MEN1KMT2A

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
US-20130289024-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF FILOVIRUS-MEDIATED DISEASES U.S. ARMY MEDICAL RESEARCH AND MATERIEL COMMAND 2013-10-31 US disclosed
US-8475804-B2 Compositions and methods for treatment of filovirus-mediated diseases U.S. ARMY MEDICAL RESEARCH AND MATERIAL COMMAND (US) 2013-07-02 US disclosed
US-20110028564-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF FILOVIRUS-MEDIATED DISEASES ZALICUS INC. 2011-02-03 US disclosed
US-4999361-A Cardiovascular disorders, blood vessel relaxants BOEHRINGER MANNHEIM GMBH (DE) 1991-03-12 US disclosed
EP-0330940-A2 Trisubstituted amines, process for their preparation and pharmaceutical preparations containing these compounds Roche Diagnostics GmbH (DE) 1989-09-06 EP 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-20110028564-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF FILOVIRUS-MEDIATED DISEASES FLNA, FLNB, PIGS CYP3A4 4074/4885CYP2C19 3439/4885CYP2D6 4542/4885
US-20130289024-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF FILOVIRUS-MEDIATED DISEASES FLNA, FLNB, PIGS CYP3A4 4074/4885CYP2C19 3439/4885CYP2D6 4542/4885

“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.