SCHEMBL3048924

SCHEMBL3048924

Cc1nc(-c2cc(F)cc(F)c2)nn1CCC(C)(C)NC(=O)O

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.35
XPO1 O14980 1/20 0.34
PDE10A Q9Y233 1/20 0.33
ADORA2A P29274 1/20 0.33
MAP4K4 O95819 1/20 0.33
GRM5 P41594 1/20 0.32
P2RY14 Q15391 1/20 0.32
HDAC1 Q13547 2/20 0.32
HDAC6 Q9UBN7 2/20 0.32
GSK3B P49841 1/20 0.31
HTT P42858 1/20 0.31
NAMPT P43490 1/20 0.31
MET P08581 2/20 0.31
HDAC3 O15379 1/20 0.31
HDAC4 P56524 1/20 0.31
HDAC7 Q8WUI4 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC10 Q969S8 1/20 0.31
HDAC11 Q96DB2 1/20 0.31
HDAC8 Q9BY41 1/20 0.31

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
SCHEMBL3051245 0.88 TP53 (0.41) PPARGPDE10AADORA2AHDAC1HDAC6
SCHEMBL1039822 0.88 LATS1 (0.36) PPARGXPO1
SCHEMBL4020084 0.83 RAB9A (0.44) PPARGPDE10AHDAC1HDAC6HTT
SCHEMBL4850742 0.81 ALDH1A1 (0.42) ADORA2AHDAC6TP53
SCHEMBL3049145 0.81 NR1H3 (0.44) PDE10AHDAC6HTT
SCHEMBL3060864 0.81 XPO1 (0.32) PPARGXPO1PDE10A
SCHEMBL1036911 0.80 HRH4 (0.34) XPO1MET
SCHEMBL1040782 0.77 LATS1 (0.42) HDAC1HDAC6HDAC3HDAC4HDAC7
SCHEMBL1041541 0.67 RAB9A (0.39) ADORA2AHTTTP53
SCHEMBL13597002 0.64 KCNH2 (0.36) ADORA2AMET

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-7511067-B2 3-hydroxymethyl-4-hydroxy-phenyl-derivatives for the treatment of respiratory diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-31 US disclosed
US-7423036-B2 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-09 US disclosed
US-7405232-B2 Long acting beta-2 agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-29 US disclosed
US-20080132556-A1 3-HYDROXYMETHYL-4HYDROXY-PHENYL- DERIVATIVES FOR THE TREATMENT OF RESPIRATORY DISEASES BOUYSSOU THIERRY 2008-06-05 US disclosed
US-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-08-24 US disclosed
US-20050234112-A1 3-Hydroxymethyl-4-hydroxy-phenyl-derivatives for the treatment of respiratory diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 US disclosed
US-20050197374-A1 New long acting beta-2 agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-08 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 (5 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-20050197374-A1 New long acting beta-2 agonists and their use as medicaments ADRB2, ADRA2A, ADRA2C PPARG 384/4885XPO1 3945/4885PDE10A 296/4885
US-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints ADRA1A, ADRA1D, ADRA2A PPARG 3764/4885XPO1 2793/4885PDE10A 439/4885
US-20050234112-A1 3-Hydroxymethyl-4-hydroxy-phenyl-derivatives for the treatment of respiratory diseases PAH, CYP11B1, CYP11B2 PPARG 133/4885XPO1 927/4885PDE10A 442/4885
US-20080132556-A1 3-HYDROXYMETHYL-4HYDROXY-PHENYL- DERIVATIVES FOR THE TREATMENT OF RESPIRATORY DISEASES PAH, CYP1A1, CYP11B1 PPARG 176/4885XPO1 835/4885PDE10A 380/4885
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION ADRB1, ADRA1A, ADRB2 PPARG 1002/4885XPO1 2990/4885PDE10A 128/4885

“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.