SCHEMBL5118052

SCHEMBL5118052

CC(C)(C)Nc1c(-c2cnc(C#Cc3ccccn3)s2)nc2ccccn12

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA1B P35368 1/20 0.52
TOP2A P11388 1/20 0.45
SALL4 Q9UJQ4 2/20 0.44
TRIM24 O15164 1/20 0.44
TRIM33 Q9UPN9 1/20 0.44
BACE1 P56817 5/20 0.42
BACE2 Q9Y5Z0 5/20 0.42
BRD4 O60885 1/20 0.42
HDAC4 P56524 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC9 Q9UKV0 1/20 0.41
HDAC5 Q9UQL6 1/20 0.41
GAA P10253 5/20 0.41
KDM4E B2RXH2 2/20 0.41
ALDH1A1 P00352 2/20 0.41
GFER P55789 2/20 0.41
MAPT P10636 4/20 0.39
TP53 P04637 2/20 0.39
TDP1 Q9NUW8 2/20 0.39
RXFP1 Q9HBX9 1/20 0.39

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
SCHEMBL5123955 0.90 SALL4 (0.49) ADRA1BSALL4BRD4HDAC4HDAC5
SCHEMBL5118071 0.87 ADRA1B (0.51) ADRA1BTOP2ASALL4TRIM24TRIM33
Hydrochloric Acid SCHEMBL5116906 0.86 ADRA1B (0.50) ADRA1BTOP2ASALL4TRIM24TRIM33
Hydrochloric Acid SCHEMBL5127777 0.86 ADRA1B (0.50) ADRA1BTOP2ASALL4TRIM24TRIM33
SCHEMBL5121939 0.84 ADRA1B (0.50) ADRA1BTOP2ASALL4TRIM24TRIM33
SCHEMBL5115147 0.81 ADRA1B (0.63) ADRA1BTOP2ASALL4TRIM24TRIM33
SCHEMBL5122888 0.80 ADRA1B (0.52) ADRA1BTOP2ASALL4TRIM24TRIM33
SCHEMBL5114519 0.79 ADRA1B (0.60) ADRA1BTOP2ASALL4TRIM24TRIM33
SCHEMBL5123348 0.79 SALL4 (0.48) ADRA1BTOP2ASALL4BRD4HDAC4
Hydrochloric Acid SCHEMBL5124088 0.78 SALL4 (0.47) ADRA1BTOP2ASALL4BRD4HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1791840-B1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS GRUENENTHAL GMBH (DE) 2013-11-27 EP claimed
US-7420056-B2 Substituted bicyclic imidazo-3-ylamine compounds GRUENENTHAL GMBH (DE) 2008-09-02 US claimed
US-20070155965-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS GRUENENTHAL GMBH. (DE) 2007-07-05 US claimed
EP-1791840-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS Grünenthal GmbH (DE) 2007-06-06 EP claimed
WO-2006029980-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS Grünenthal GmbH (DE) 2006-03-23 WO claimed
US-7459452-B2 Dihydroxypyrimidine carboxamide inhibitors of HIV integrase ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI S.P.A. (IT) 2008-12-02 US disclosed
US-7420056-B2 Substituted bicyclic imidazo-3-ylamine compounds GRUENENTHAL GMBH (DE) 2008-09-02 US disclosed
US-20070155965-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS GRUENENTHAL GMBH. (DE) 2007-07-05 US disclosed
US-7232819-B2 Dihydroxypyrimidine carboxamide inhibitors of HIV integrase ISTITUTO DI RICERCHE DI BIOLOGIA P. ANGELETTI S.P.A. (IT) 2007-06-19 US disclosed
EP-1791840-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS Grünenthal GmbH (DE) 2007-06-06 EP disclosed
US-20070083045-A1 Dihydroxypyrimidine carboxamide inhibitors of HIV integrase DI FRANCESCO MARIA E 2007-04-12 US disclosed
EP-1441734-B1 DIHYDROXYPYRIMIDINE CARBOXAMIDE INHIBITORS OF HIV INTEGRASE ANGELETTI P IST RICHERCHE BIO (IT) 2007-02-28 EP disclosed
WO-2006029980-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS Grünenthal GmbH (DE) 2006-03-23 WO disclosed
US-20050075356-A1 Dihydroxypyrimidine carboxamide inhibitors of hiv integrase ISTITUTO DI RICHERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI S.P.A. (IT) 2005-04-07 US disclosed
EP-1441734-A1 DIHYDROXYPYRIMIDINE CARBOXAMIDE INHIBITORS OF HIV INTEGRASE Istituto di Richerche di Biologia Molecolare P. Angeletti S.p.A. (IT) 2004-08-04 EP disclosed
WO-2003035076-A1 DIHYDROXYPYRIMIDINE CARBOXAMIDE INHIBITORS OF HIV INTEGRASE ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI SPA (IT) 2003-05-01 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 (3 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-20050075356-A1 Dihydroxypyrimidine carboxamide inhibitors of hiv integrase DUT, DPYD, TYMP ADRA1B 3458/4885TOP2A 293/4885SALL4 3494/4885
US-20070155965-A1 SUBSTITUTED BICYCLIC IMIDAZO-3-YLAMINE COMPOUNDS AADAC, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, PAICS ADRA1B 609/4885TOP2A 2972/4885SALL4 1775/4885
US-20070083045-A1 Dihydroxypyrimidine carboxamide inhibitors of HIV integrase DUT, DPYD, TYMP ADRA1B 3388/4885TOP2A 324/4885SALL4 3362/4885

“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.