SCHEMBL2809100

SCHEMBL2809100

N#Cc1cc(OC(F)(F)F)ccc1Nc1ccc(CNC(=O)C2(N)CC2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKT2 P31751 1/20 0.44
ACACB O00763 1/20 0.41
GCGR P47871 1/20 0.41
TRPV1 Q8NER1 1/20 0.39
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA7 P43166 1/20 0.39
HTR2C P28335 3/20 0.39
NAMPT P43490 4/20 0.37
EPHX2 P34913 2/20 0.37
NR1H4 Q96RI1 1/20 0.37
DHODH Q02127 1/20 0.37
FFAR1 O14842 1/20 0.37
FFAR4 Q5NUL3 1/20 0.37
PPARA Q07869 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
RORC P51449 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
SCHEMBL2798108 0.89 TRPV1 (0.40) AKT2ACACBGCGRTRPV1CA12
SCHEMBL2806045 0.86 ACACB (0.45) ACACBGCGRTRPV1CA12CA1
SCHEMBL2804886 0.84 AKT2 (0.39) AKT2NAMPT
Trifluoroacetic Acid SCHEMBL2805210 0.83 AKT2 (0.36) AKT2NAMPTFFAR1FFAR4RORC
SCHEMBL2808648 0.82 AKT2 (0.39) AKT2CYP2C9CYP2C19
SCHEMBL2809041 0.80 BDKRB1 (0.47) ACACBGCGRTRPV1HTR2CNAMPT
SCHEMBL14857225 0.80 BDKRB1 (0.38) AKT2ACACBGCGRTRPV1CA12
SCHEMBL185592 0.79 ACACB (0.42) ACACBGCGRHTR2CDHODHCYP3A4
Trifluoroacetic Acid SCHEMBL185218 0.79 ACACB (0.46) ACACBGCGRHTR2CEPHX2DHODH
SCHEMBL2805481 0.78 AKT2 (0.39) AKT2NAMPT

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 3922/4885ACACB 4881/4885GCGR 975/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AKT2 3922/4885ACACB 4881/4885GCGR 975/4885

“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.