SCHEMBL981699

SCHEMBL981699

COc1ccc(Br)c(OCC2CC2)c1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.46
PDE4A P27815 3/20 0.43
PDE4B Q07343 2/20 0.43
PDE4C Q08493 2/20 0.43
PDE4D Q08499 2/20 0.43
PARP15 Q460N3 1/20 0.43
PARP10 Q53GL7 1/20 0.43
POLB P06746 1/20 0.42
SLC6A4 P31645 6/20 0.40
HTR1A P08908 5/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA7 P43166 1/20 0.40
CA9 Q16790 1/20 0.40
CA14 Q9ULX7 1/20 0.40
RIPK1 Q13546 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
SCHEMBL983839 0.89 TDP1 (0.47) TDP1PDE4APDE4BPDE4CPDE4D
SCHEMBL1697560 0.87 PARP15 (0.52) TDP1PDE4APDE4BPDE4CPDE4D
SCHEMBL17131595 0.81 TDP1 (0.46) TDP1PDE4APDE4BPDE4CPDE4D
SCHEMBL983941 0.78 HTR2C (0.51) SLC6A4RIPK1
SCHEMBL24993556 0.78 CA12 (0.47) CA12CA1CA2CA7CA9
SCHEMBL17204380 0.77 PARP15 (0.55) TDP1PDE4APDE4BPDE4CPDE4D
SCHEMBL28948201 0.77 RIPK1 (0.37) SLC6A4RIPK1
SCHEMBL14084720 0.76 PARP15 (0.58) TDP1PDE4APDE4BPDE4CPDE4D
SCHEMBL30926051 0.76 MAPT (0.47) CA12CA1CA2CA7CA9
SCHEMBL152145 0.76 MAPT (0.47) CA12CA1CA2CA7CA9

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 11 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-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
US-20110021479-A1 PYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2011-01-27 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 (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 TDP1 31/4885PDE4A 6/4885PDE4B 7/4885
US-20120142633-A1 METHYLPYRROLOPYRIDINECARBOXAMIDES PDE5A, PDE3A, PDE2A TDP1 33/4885PDE4A 5/4885PDE4B 7/4885
US-20120149721-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE5A, PDE12, PDE4A TDP1 21/4885PDE4A 3/4885PDE4B 7/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A TDP1 115/4885PDE4A 3/4885PDE4B 5/4885

“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.