SCHEMBL5539140

SCHEMBL5539140

NCCn1c(=O)c(C(=O)NCCN2CCNC2=O)c(O)c2ncc(Cc3ccc(F)cc3)cc21

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.42
KDM4E B2RXH2 3/20 0.42
GPR52 Q9Y2T5 1/20 0.40
LMNA P02545 1/20 0.39
KMT2A Q03164 2/20 0.38
RAB9A P51151 1/20 0.38
HPGDS O60760 1/20 0.38
SCN9A Q15858 3/20 0.38
JAK2 O60674 1/20 0.38
NTRK1 P04629 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.37
DRD2 P14416 2/20 0.36
HTR2C P28335 2/20 0.36
HRH1 P35367 2/20 0.36
MEN1 O00255 1/20 0.36
POLB P06746 1/20 0.36
CNR2 P34972 1/20 0.36
CREBBP Q92793 1/20 0.35
POLR1A O95602 1/20 0.35

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
SCHEMBL5548085 0.92 DRD2 (0.42) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5539127 0.92 KDM4E (0.41) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5545364 0.91 L3MBTL1 (0.47) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL15163540 0.91 KDM4E (0.37) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5545568 0.91 KDM4E (0.49) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL16009206 0.89 KDM4E (0.39) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5545252 0.89 KDM4E (0.40) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5546543 0.89 ALDH1A1 (0.41) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5546986 0.89 KDM4E (0.41) ALDH1A1KDM4EGPR52LMNAKMT2A
SCHEMBL5546806 0.89 ALDH1A1 (0.41) ALDH1A1KDM4EGPR52LMNAKMT2A

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-20150225399-A1 HIV INTEGRASE INHIBITORS VIIV HEALTHCARE CO (US) 2015-08-13 US disclosed
US-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS SHIONOGI & CO., LTD. (JP) 2014-09-11 US disclosed
EP-1720856-B1 HIV INTEGRASE INHIBITORS GLAXOSMITHKLINE LLC (US) 2013-08-14 EP disclosed
US-20070124152-A1 Hiv Integrase Inhibitors GLAXOSMITHKLINE LLC 2007-05-31 US disclosed
EP-1720856-A2 HIV INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2006-11-15 EP disclosed
WO-2005077050-A2 HIV INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2005-08-25 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-20140256713-A1 2-OXONAPHTHYRIDINE-3-CARBOXAMIDES HIV INTEGRASE INHIBITORS BCDIN3D, DUT, SAMHD1 ALDH1A1 3812/4885KDM4E 1268/4885GPR52 2290/4885
US-20150225399-A1 HIV INTEGRASE INHIBITORS ING2, API5, SAMHD1 ALDH1A1 3073/4885KDM4E 1255/4885GPR52 3391/4885

“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.