SCHEMBL6948700

SCHEMBL6948700

COC(=O)c1ccccc1OCC#N

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.52
KDM4E B2RXH2 3/20 0.52
HSD17B10 Q99714 1/20 0.52
SLC6A3 Q01959 2/20 0.51
MAPT P10636 3/20 0.50
HSP90AA1 P07900 2/20 0.50
HTT P42858 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50
TSHR P16473 2/20 0.49
POLB P06746 1/20 0.49
ATM Q13315 1/20 0.49
MEN1 O00255 1/20 0.48
GAA P10253 1/20 0.48
KMT2A Q03164 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
LMNA P02545 1/20 0.47
CYP1A2 P05177 1/20 0.47
CYP2C9 P11712 1/20 0.47
HPGD P15428 1/20 0.47
CYP2C19 P33261 1/20 0.47

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
SCHEMBL8727421 0.85 SLC6A3 (0.53) ALDH1A1KDM4EHSD17B10SLC6A3MAPT
SCHEMBL2853871 0.85 ALDH1A1 (0.45) ALDH1A1KDM4EHSD17B10SLC6A3HTT
SCHEMBL10375524 0.84 TSHR (0.59) ALDH1A1KDM4EHSD17B10MAPTTSHR
SCHEMBL3307629 0.84 NPC1 (0.53) ALDH1A1KDM4EHSD17B10SLC6A3MAPT
SCHEMBL9567823 0.83 HSP90AA1 (0.56) ALDH1A1KDM4EHSD17B10SLC6A3MAPT
SCHEMBL11128708 0.82 POLB (0.48) ALDH1A1KDM4EHSD17B10MAPTHSP90AA1
SCHEMBL1682984 0.81 ALDH1A1 (0.59) ALDH1A1KDM4EHSD17B10MAPTHTT
SCHEMBL11129840 0.80 ALDH1A1 (0.50) ALDH1A1KDM4EHSD17B10MAPTHSP90AA1
SCHEMBL31512974 0.80 NPC1 (0.56) ALDH1A1KDM4EHSD17B10TSHRPOLB
SCHEMBL1989129 0.80 HCRTR1 (0.65) ALDH1A1KDM4ESLC6A3MAPTHSP90AA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018053302-A1 MACROCYCLIC COMPOUNDS FOR THE INHIBITION OF INDOLEAMINE-2,3-DIOXYGENASE ACTIVITY AND USE THEREOF ENSEMBLE THERAPEUTICS CORPORATION (US) 2018-03-22 WO disclosed
US-20160332976-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-11-17 US disclosed
US-20160332977-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-11-17 US disclosed
US-20160332977-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-11-17 US disclosed
US-20160332976-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-11-17 US disclosed
WO-2015123519-A2 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. (US) 2015-08-20 WO disclosed
US-20150225384-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2015-08-13 US disclosed
US-20150225384-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2015-08-13 US disclosed
WO-2003103652-A1 METHODS OF TREATING ALZHEIMER’S DISEASE USING AROMATICALLY SUBSTITUTED ω-AMINO-ALKANOIC ACID AMIDES AND ALKANOIC ACID DIAMIDES ELAN PHARMACEUTICALS, INC. (US) 2003-12-18 WO disclosed
US-4420476-A Benzofuro[3,2-c]pyrazol-3-amine derivatives Averst McKenna & Harrison, Inc. (CA) 1983-12-13 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 (3 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-20160332976-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS KCNN2, KCNJ2, KCNN1 ALDH1A1 3085/4885KDM4E 1924/4885HSD17B10 2785/4885
US-20160332977-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS KCNN2, KCNJ2, KCNN1 ALDH1A1 3085/4885KDM4E 1924/4885HSD17B10 2785/4885
US-20150225384-A1 PROCESSES FOR PREPARING FUSED HETEROCYCLIC ION CHANNEL MODULATORS KCNN2, KCNJ2, KCNN1 ALDH1A1 3085/4885KDM4E 1924/4885HSD17B10 2785/4885

“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.