SCHEMBL17815692

SCHEMBL17815692

Nc1nc(NCCCc2cccc(F)c2)nc2[nH]cnc12

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 1/20 0.44
ADORA2A P29274 4/20 0.42
ADORA1 P30542 4/20 0.42
TMIGD3 P0DMS9 2/20 0.42
ADORA2B P29275 3/20 0.40
ADORA3 P0DMS8 2/20 0.40
NOS1 P29475 2/20 0.39
NOS3 P29474 1/20 0.39
CFTR P13569 1/20 0.39
CCNK O75909 1/20 0.38
CDK12 Q9NYV4 1/20 0.38
AURKA O14965 1/20 0.38
DAPK3 O43293 1/20 0.38
JAK2 O60674 1/20 0.38
PRKD3 O94806 1/20 0.38
MAP4K4 O95819 1/20 0.38
PAK4 O96013 1/20 0.38
ABL1 P00519 1/20 0.38
LCK P06239 1/20 0.38
CSF1R P07333 1/20 0.38

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
SCHEMBL16146546 0.87 APP (0.57) APPADORA2AADORA1ADORA2BADORA3
SCHEMBL17815577 0.86 ADORA1 (0.55) APPADORA2AADORA1TMIGD3ADORA2B
SCHEMBL17802601 0.82 ADORA1 (0.51) APPADORA2AADORA1TMIGD3ADORA2B
SCHEMBL17815610 0.79 IP6K1 (0.48) APPADORA2AADORA1TMIGD3ADORA2B
SCHEMBL9792866 0.78 APP (0.57) APPADORA2AADORA1TMIGD3ADORA2B
SCHEMBL17815683 0.78 MAPT (0.48) ADORA2ACCNKCDK12AURKADAPK3
SCHEMBL28320167 0.76 MPO (0.43) APPADORA2AADORA1ADORA2BADORA3
SCHEMBL15185178 0.75 CDK1 (0.39) ADORA2AADORA1TMIGD3ADORA2BADORA3
SCHEMBL16146372 0.75 KMT2A (0.54) PAK4GSK3AGSK3B
SCHEMBL16146639 0.74 KCNH3 (0.46) APPADORA2AADORA1ADORA2BADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10414768-B2 Compounds for treating cystic fibrosis CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2019-09-17 US disclosed
US-10414768-B2 Compounds for treating cystic fibrosis CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2019-09-17 US disclosed
US-20170362239-A1 COMPOUNDS FOR TREATING CYSTIC FIBROSIS UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6 (UPMC) (FR) 2017-12-21 US disclosed
US-20170362239-A1 COMPOUNDS FOR TREATING CYSTIC FIBROSIS UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6 (UPMC) (FR) 2017-12-21 US disclosed
US-20170362239-A1 COMPOUNDS FOR TREATING CYSTIC FIBROSIS UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6 (UPMC) (FR) 2017-12-21 US disclosed
WO-2016087665-A2 COMPOUNDS FOR TREATING CYSTIC FIBROSIS CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2016-06-09 WO 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-10414768-B2 Compounds for treating cystic fibrosis CFTR, ABCB11, SLC26A4 APP 2976/4885ADORA2A 2194/4885ADORA1 843/4885
US-20170362239-A1 COMPOUNDS FOR TREATING CYSTIC FIBROSIS CFTR, ABCB11, SLC26A4 APP 2976/4885ADORA2A 2194/4885ADORA1 843/4885

“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.