SCHEMBL4543080

SCHEMBL4543080

Nc1cc(N2CCCC2c2ccc(F)cc2)ccn1

nearest known ligand 0.65

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NR3C2 P08235 1/20 0.65
JAK2 O60674 1/20 0.45
JAK3 P52333 1/20 0.45
TRPA1 O75762 3/20 0.40
CCNC P24863 2/20 0.39
CDK8 P49336 2/20 0.39
NUDT1 P36639 2/20 0.38
SCN10A Q9Y5Y9 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
MAPT P10636 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
F11 P03951 1/20 0.36
PROKR1 Q8TCW9 1/20 0.35
ALDH1A1 P00352 1/20 0.35
TDP1 Q9NUW8 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
SCHEMBL4537659 0.84 NR3C2 (0.61) NR3C2JAK2JAK3TRPA1NUDT1
SCHEMBL4538892 0.79 NR3C2 (1.00) NR3C2SCN10A
SCHEMBL28790764 0.77 ALDH1A1 (0.50) NR3C2JAK2JAK3TRPA1MAPT
SCHEMBL4129691 0.76 NR3C2 (0.52) NR3C2JAK2JAK3TRPA1CCNC
SCHEMBL6963115 0.74 NR3C2 (0.48) NR3C2TRPA1MAPTALDH1A1
SCHEMBL1444563 0.73 NR3C2 (0.49) NR3C2JAK2JAK3TRPA1CCNC
SCHEMBL27828772 0.72 TSHR (0.58) NR3C2TRPA1CYP2D6MAPTCYP2C9
SCHEMBL28004260 0.70 ALDH1A1 (0.51) NR3C2JAK2JAK3TRPA1NUDT1
SCHEMBL22327994 0.69 JAK2 (0.44) NR3C2JAK2JAK3TRPA1CCNC
SCHEMBL4539765 0.69 NR3C2 (0.60) NR3C2

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-8722709-B2 Mineralocorticoid receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-13 US disclosed
US-8722709-B2 Mineralocorticoid receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-13 US disclosed
US-8722709-B2 Mineralocorticoid receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-13 US disclosed
EP-2638012-A1 PYRIDYL UREAS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2013-09-18 EP disclosed
US-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-11-15 US disclosed
US-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-11-15 US disclosed
US-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-11-15 US disclosed
WO-2012064631-A1 PYRIDYL UREAS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-18 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 (1 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-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS NR3C2, MC2R, AVPR2 NR3C2 1/4885JAK2 1666/4885JAK3 2906/4885

“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.