SCHEMBL4398728

SCHEMBL4398728

CC(C)(CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21)NC(=O)O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.45
CYP1A2 P05177 1/20 0.45
HSP90AA1 P07900 1/20 0.45
CYP3A4 P08684 1/20 0.45
MAPT P10636 1/20 0.45
CYP2C9 P11712 1/20 0.45
TSHR P16473 1/20 0.45
NFKB1 P19838 1/20 0.45
CYP2C19 P33261 1/20 0.45
BLM P54132 1/20 0.45
PMP22 Q01453 1/20 0.45
KMT2A Q03164 1/20 0.45
KCNMA1 Q12791 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
PDE5A O76074 2/20 0.41
PDE9A O76083 2/20 0.41
CA12 O43570 1/20 0.40
CA9 Q16790 1/20 0.40
GRIN1 Q05586 3/20 0.40
GRIN2B Q13224 3/20 0.40

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
SCHEMBL1855411 0.81 MEN1 (0.44) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL3390372 0.81 MEN1 (0.51) MEN1CYP1A2MAPTTSHRKMT2A
SCHEMBL1858719 0.81 MAPT (0.47) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL7191032 0.76 RORA (0.50) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL11506335 0.76 MAPT (0.52) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL7184199 0.76 MEN1 (0.47) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL891631 0.76 HSP90AA1 (0.51) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL9725486 0.75 MAPT (0.48) MEN1CYP1A2HSP90AA1CYP3A4MAPT
SCHEMBL4812194 0.75 ABCB11 (0.52) MEN1CYP1A2HSP90AA1CYP3A4MAPT
Hydrochloric Acid SCHEMBL9725510 0.74 MAPT (0.47) MEN1CYP1A2HSP90AA1CYP3A4MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-10 US disclosed
US-7429583-B2 Betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-30 US disclosed
US-20070249595-A1 Novel Enantiomeric Pure Beta Agonists, Manufacturing and Use as a Medicament Thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-10-25 US disclosed
US-20060063817-A1 New betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-23 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 (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-20060063817-A1 New betamimetics for the treatment of respiratory complaints CHRM1, ADRB1, ADRA1B MEN1 944/4885CYP1A2 655/4885HSP90AA1 4306/4885
US-20090306068-A1 NOVEL ENANTIOMERIC PURE BETA AGONISTS, MANUFACTURING AND USE AS A MEDICAMENTS THEREOF ADRB1, ADRB2, ADRA1B MEN1 990/4885CYP1A2 291/4885HSP90AA1 3687/4885
US-20070249595-A1 Novel Enantiomeric Pure Beta Agonists, Manufacturing and Use as a Medicament Thereof ADRB1, ADRA1B, ADRA2B MEN1 1022/4885CYP1A2 270/4885HSP90AA1 3792/4885

“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.