SCHEMBL17439554

SCHEMBL17439554

C[S+]([O-])c1nn(-c2ncc(-c3cc(C4CC4)ccc3F)cn2)c2cc(C(=O)N3CCOCC3)ccc12

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PDE4B Q07343 10/20 0.43
AR P10275 1/20 0.36
WDR5 P61964 2/20 0.36
LRRK2 Q5S007 1/20 0.36
ALOX5AP P20292 1/20 0.36
FEN1 P39748 1/20 0.36
KCNH2 Q12809 1/20 0.36
AOC3 Q16853 2/20 0.36
JAK2 O60674 1/20 0.36
GRM2 Q14416 1/20 0.35

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
SCHEMBL17439608 0.90 PDE4B (0.45) PDE4BARWDR5ALOX5APFEN1
SCHEMBL17439589 0.88 PDE4B (0.55) PDE4BALOX5APFEN1
SCHEMBL17439514 0.88 PDE4B (0.47) PDE4BWDR5LRRK2
SCHEMBL17439576 0.88 PDE4B (0.41) PDE4BLRRK2JAK2
SCHEMBL17439508 0.87 PDE4B (0.49) PDE4BJAK2
SCHEMBL17439524 0.87 LRRK2 (0.38) PDE4BLRRK2JAK2
SCHEMBL17439497 0.86 PDE4B (0.43) PDE4BARWDR5LRRK2AOC3
SCHEMBL17439606 0.86 PDE4B (0.44) PDE4BARLRRK2
SCHEMBL17439539 0.82 ALDH1A1 (0.42) PDE4BJAK2
SCHEMBL17439584 0.82 PDE4B (0.43) PDE4BARLRRK2KCNH2JAK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10391099-B2 Method of treating psoriatic arthritis, psoriasis, and chronic obstructive pulmonary disease with a novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2019-08-27 US disclosed
US-10391099-B2 Method of treating psoriatic arthritis, psoriasis, and chronic obstructive pulmonary disease with a novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2019-08-27 US disclosed
EP-3415510-A1 NOVEL 2,5-SUBSTITUTED PYRIMIDINES AS PDE4 INHIBITORS Grünenthal GmbH (DE) 2018-12-19 EP disclosed
US-20170065603-A1 Novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2017-03-09 US disclosed
US-20170065603-A1 Novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2017-03-09 US disclosed
US-20170065603-A1 Novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2017-03-09 US disclosed
US-9546158-B2 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2017-01-17 US disclosed
US-9546158-B2 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2017-01-17 US disclosed
US-9546158-B2 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2017-01-17 US disclosed
WO-2016008590-A1 NOVEL 2,5-SUBSTITUTED PYRIMIDINES AS PDE4 INHIBITORS Grünenthal GmbH (DE) 2016-01-21 WO disclosed
US-20160016938-A1 Novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2016-01-21 US disclosed
US-20160016938-A1 Novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2016-01-21 US disclosed
US-20160016938-A1 Novel 2,5-substituted pyrimidines GRUENENTHAL GMBH (DE) 2016-01-21 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-20170065603-A1 Novel 2,5-substituted pyrimidines PDE4B, PDE4A, PDE12 PDE4B 1/4885AR 3360/4885WDR5 1217/4885
US-20160016938-A1 Novel 2,5-substituted pyrimidines PDE4B, PDE4A, PDE12 PDE4B 1/4885AR 3360/4885WDR5 1217/4885
US-10391099-B2 Method of treating psoriatic arthritis, psoriasis, and chronic obstructive pulmonary disease with a novel 2,5-substituted pyrimidines PDE4B, PDE4A, PDE12 PDE4B 1/4885AR 4019/4885WDR5 1503/4885

“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.