SCHEMBL2808640

SCHEMBL2808640

NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3Cl)cn2)CC1

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AKT2 P31751 3/20 0.44
MAPK14 Q16539 1/20 0.39
AURKA O14965 1/20 0.39
P2RX7 Q99572 7/20 0.38
NAMPT P43490 1/20 0.38
NPC1 O15118 2/20 0.38
CSF1R P07333 1/20 0.37
HDAC3 O15379 1/20 0.37
NCOR2 Q9Y618 1/20 0.37
BCDIN3D Q7Z5W3 1/20 0.37
RAB9A P51151 1/20 0.36
KMT2A Q03164 1/20 0.36
CNR2 P34972 1/20 0.36
GRM4 Q14833 1/20 0.36

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
SCHEMBL2779585 0.89 AURKA (0.40) AKT2MAPK14AURKAP2RX7NAMPT
SCHEMBL2805915 0.88 DHODH (0.41) P2RX7NAMPTNPC1HDAC3RAB9A
SCHEMBL2807472 0.85 P2RX7 (0.39) AKT2AURKAP2RX7HDAC3CNR2
Hydrochloric Acid SCHEMBL2805225 0.85 P2RX7 (0.39) AKT2AURKAP2RX7HDAC3CNR2
SCHEMBL2805231 0.82 KMT2A (0.38) AKT2NPC1RAB9AKMT2A
SCHEMBL2805697 0.82 RAB9A (0.41) AKT2P2RX7NPC1RAB9AKMT2A
SCHEMBL2808559 0.82 F11 (0.39) AKT2P2RX7NPC1RAB9AKMT2A
SCHEMBL13128606 0.81 BDKRB1 (0.42) AURKAP2RX7NAMPTHDAC3CNR2
SCHEMBL2808168 0.80 NPC1 (0.39) AKT2MAPK14NPC1
Trifluoroacetic Acid SCHEMBL2809036 0.79 RAB9A (0.38) AKT2P2RX7NPC1RAB9AKMT2A

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-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AKT2 3922/4885MAPK14 4129/4885AURKA 3494/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AKT2 3922/4885MAPK14 4129/4885AURKA 3494/4885

“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.