SCHEMBL983385

SCHEMBL983385

C1=COC(c2cccc(OCC3CC3)c2)O1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 2/20 0.45
TLR2 O60603 2/20 0.45
ALDH1A1 P00352 1/20 0.45
TP53 P04637 1/20 0.45
CYP3A4 P08684 1/20 0.45
TSHR P16473 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
HIF1A Q16665 1/20 0.45
NR1H4 Q96RI1 1/20 0.41
SLC6A2 P23975 1/20 0.41
SLC6A4 P31645 1/20 0.41
HTR3A P46098 1/20 0.41
KCNH2 Q12809 1/20 0.41
PARP15 Q460N3 1/20 0.41
PARP10 Q53GL7 1/20 0.41
ACACB O00763 1/20 0.39
ACACA Q13085 1/20 0.39
MAOA P21397 1/20 0.39
MAOB P27338 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
SCHEMBL985689 0.94 PARP15 (0.43) TLR4TLR2ALDH1A1TP53CYP3A4
SCHEMBL7975035 0.83 ALDH1A1 (0.70) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL984346 0.80 TP53 (0.49) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL5346832 0.79 SMN1; SMN2 (0.39) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL5725738 0.77 SMN1; SMN2 (0.38) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL1276629 0.77 MAOB (0.46) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL984529 0.77 KMT2A (0.46) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL767828 0.77 CYP3A4 (0.39) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL1276149 0.76 CA12 (0.39) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2
SCHEMBL3078804 0.76 TSHR (0.40) ALDH1A1TP53CYP3A4TSHRSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9376442-B2 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2016-06-28 US disclosed
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES ASTRAZENECA AB (SE) 2015-03-12 US disclosed
US-8927557-B2 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2015-01-06 US disclosed
EP-2470536-B1 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2014-11-12 EP disclosed
US-8816085-B2 Methylpyrrolopyridinecarboxamides TAKEDA GMBH (DE) 2014-08-26 US disclosed
US-8445501-B2 Substituted 7-carboxamido-pyrrolo[3,2-d]pyrimidines TAKEDA GMBH (DE) 2013-05-21 US disclosed
EP-2470536-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES Nycomed GmbH (DE) 2012-07-04 EP disclosed
EP-2470531-A1 METHYLPYRROLOPYRIDINECARBOXAMIDES Nycomed GmbH (DE) 2012-07-04 EP disclosed
US-20120149721-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2012-06-14 US disclosed
US-20120142633-A1 METHYLPYRROLOPYRIDINECARBOXAMIDES NYCOMED GMBH (DE) 2012-06-07 US disclosed
WO-2011023696-A1 METHYLPYRROLOPYRIDINECARBOXAMIDES NYCOMED GMBH (DE) 2011-03-03 WO disclosed
WO-2011023693-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2011-03-03 WO disclosed
US-20110021479-A1 PYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2011-01-27 US disclosed
EP-2247594-A1 PYRROLOPYRIMIDINECARBOXAMIDES Nycomed GmbH (DE) 2010-11-10 EP disclosed
WO-2009106531-A1 PYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2009-09-03 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 (4 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-20110021479-A1 PYRROLOPYRIMIDINECARBOXAMIDES PDE5A, PDE3A, PDE2A TLR4 4513/4885TLR2 4797/4885ALDH1A1 924/4885
US-20120142633-A1 METHYLPYRROLOPYRIDINECARBOXAMIDES PDE5A, PDE3A, PDE2A TLR4 4203/4885TLR2 4579/4885ALDH1A1 1112/4885
US-20120149721-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE5A, PDE12, PDE4A TLR4 4292/4885TLR2 4656/4885ALDH1A1 863/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A TLR4 2628/4885TLR2 3573/4885ALDH1A1 776/4885

“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.