SCHEMBL1792829

SCHEMBL1792829

NC(=O)C1CN(Cc2ccccc2)C1

nearest known ligand 0.66

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
S1PR5 Q9H228 5/20 0.66
S1PR1 P21453 3/20 0.66
MAOB P27338 1/20 0.56
FUCA1 P04066 2/20 0.56
GAA P10253 1/20 0.54
NPC1 O15118 1/20 0.52
RAB9A P51151 1/20 0.52
KDM4E B2RXH2 2/20 0.50
ALDH1A1 P00352 1/20 0.50
HPGD P15428 1/20 0.50
FAAH O00519 1/20 0.50
SIRT1 Q96EB6 1/20 0.50
CYP2D6 P10635 1/20 0.49

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
SCHEMBL8318203 0.93 GAA (0.58) S1PR5S1PR1GAANPC1RAB9A
Hydrochloric Acid SCHEMBL8324757 0.92 GAA (0.57) S1PR5S1PR1MAOBGAANPC1
SCHEMBL6284121 0.87 GAA (0.63) S1PR5S1PR1GAANPC1RAB9A
SCHEMBL6286609 0.87 GAA (0.63) S1PR5S1PR1GAANPC1RAB9A
SCHEMBL2450749 0.87 GAA (0.63) S1PR5S1PR1GAANPC1RAB9A
SCHEMBL565212 0.85 S1PR5 (0.87) S1PR5S1PR1FUCA1
SCHEMBL3314498 0.84 GAA (0.77) GAANPC1RAB9AKDM4EALDH1A1
SCHEMBL2444402 0.84 GAA (0.77) GAANPC1RAB9AKDM4EALDH1A1
SCHEMBL2330642 0.84 S1PR5 (0.68) S1PR5S1PR1FUCA1KDM4EALDH1A1
SCHEMBL518686 0.83 NPC1 (0.71) GAANPC1RAB9AKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS, INC (US) 2011-05-26 US claimed
US-20100087440-A1 Phosphatidylinositol 3-Kinase Inhibitors and Methods of Their Use EXELIXIS, INC. 2010-04-08 US claimed

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-20100087440-A1 Phosphatidylinositol 3-Kinase Inhibitors and Methods of Their Use PIK3CA, PIK3CB, PIK3CG S1PR5 871/4885S1PR1 1015/4885MAOB 3315/4885
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER TP53, PHKG1, TNNI3K S1PR5 1812/4885S1PR1 1379/4885MAOB 4586/4885

“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.