SCHEMBL668532

SCHEMBL668532

CC(C)(C)c1cc(N)n(CCC#N)n1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 1/20 0.44
KDM4E B2RXH2 4/20 0.40
PKM P14618 1/20 0.38
TSHR P16473 4/20 0.37
GAA P10253 2/20 0.37
ALDH1A1 P00352 5/20 0.36
HPGD P15428 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.34
MAPT P10636 3/20 0.34
GRN P28799 3/20 0.34
SORT1 Q99523 3/20 0.34
HSD17B10 Q99714 1/20 0.34
MAPK1 P28482 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
KMT2A Q03164 2/20 0.33
CYP1A2 P05177 1/20 0.33
ALOX15 P16050 1/20 0.33
GLA P06280 1/20 0.33
CNR1 P21554 1/20 0.33

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
SCHEMBL24813971 0.82 MAPK14 (0.45) MAPK14KDM4EPKMTSHRGAA
SCHEMBL283910 0.80 KDM4E (0.44) MAPK14KDM4EALDH1A1GRNSORT1
SCHEMBL1924672 0.78 KDM4E (0.42) MAPK14KDM4EGAAALDH1A1MAPT
SCHEMBL11339329 0.78 TSHR (0.52) KDM4EPKMTSHRGAAALDH1A1
SCHEMBL22505758 0.77 KDM4E (0.41) MAPK14KDM4EALDH1A1GRNSORT1
SCHEMBL282922 0.77 CNR1 (0.49) MAPK14KDM4EGRNSORT1CNR1
SCHEMBL3843249 0.75 KDM4E (0.46) KDM4EALDH1A1HTTSMN1; SMN2GRN
SCHEMBL15007149 0.75 CNR1 (0.42) MAPK14KDM4EALDH1A1GRNSORT1
SCHEMBL16279245 0.75 KDM4E (0.41) KDM4EGAAALDH1A1GRNSORT1
SCHEMBL284523 0.75 KDM4E (0.41) MAPK14KDM4EGAAALDH1A1MAPT

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120149706-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS DUMAS JACQUES (US) 2012-06-14 US disclosed
US-20120149706-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS DUMAS JACQUES (US) 2012-06-14 US disclosed
US-20120129893-A1 Inhibition Of Raf Kinase Using Substituted Heterocyclic Ureas DUMAS JACQUES (US) 2012-05-24 US disclosed
US-20120129893-A1 Inhibition Of Raf Kinase Using Substituted Heterocyclic Ureas DUMAS JACQUES (US) 2012-05-24 US disclosed
US-20120046290-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS BAYER HEALTHCARE LLC 2012-02-23 US disclosed
US-20120046290-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS BAYER HEALTHCARE LLC 2012-02-23 US disclosed
EP-1041982-B1 INHIBITION OF p38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS BAYER HEALTHCARE LLC (US) 2011-10-19 EP disclosed
EP-1041982-B1 INHIBITION OF p38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS BAYER HEALTHCARE LLC (US) 2011-10-19 EP disclosed
US-20070244120-A1 INHIBITION OF RAF KINASE USING SUBSTITUTED HETEROCYCLIC UREAS BAYER HEALTHCARE LLC 2007-10-18 US disclosed
EP-1690854-A1 Heterocyclic urea and related compounds useful as anti-inflammatory agents Boehringer Ingelheim Pharmaceuticals, Inc. (US) 2006-08-16 EP disclosed
CN-1544420-A Inhibition of raf kinase using substituted heterocyclic ureas 2004-11-10 CN disclosed
EP-1466906-A1 Heterocyclic urea and related compounds useful as anti-inflammatory agents BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2004-10-13 EP disclosed
US-20040019038-A1 Compounds useful as anti-inflammatory agents BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2004-01-29 US disclosed
US-6660732-B2 Compounds useful as anti-inflammatory agents BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-12-09 US disclosed
US-20030225077-A1 Intermediate arylamine compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-12-04 US disclosed
US-6656933-B2 Novel compounds which inhibit production of cytokines involved in inflammatory processes BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-12-02 US disclosed
US-20020082256-A1 Compounds useful as anti-inflammatory agents BETAGERI RAJASHEHAR (US) 2002-06-27 US disclosed
US-6358945-B1 CYTOKINE, TUMOR NECROSIS FACTOR, AND INTERLEUKIN INHIBITORS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-03-19 US disclosed
EP-1165516-A2 HETEROCYCLIC UREA AND RELATED COMPOUNDS USEFUL AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2002-01-02 EP disclosed
WO-2000055139-A2 HETEROCYCLIC UREA AND RELATED COMPOUNDS USEFUL AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2000-09-21 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 (7 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-20120149706-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS MAPK1, MAP3K1, MAP3K7 MAPK14 31/4885KDM4E 2362/4885PKM 611/4885
US-20120046290-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS MAPK1, MAP3K1, MAP3K7 MAPK14 31/4885KDM4E 2362/4885PKM 611/4885
US-20030225077-A1 Intermediate arylamine compounds AHR, AADAC, NAT1 MAPK14 2681/4885KDM4E 1849/4885PKM 1508/4885
US-20070244120-A1 INHIBITION OF RAF KINASE USING SUBSTITUTED HETEROCYCLIC UREAS BRAF, RAF1, ARAF MAPK14 127/4885KDM4E 1353/4885PKM 1431/4885
US-20020082256-A1 Compounds useful as anti-inflammatory agents NFKBIA, TNF, MPO MAPK14 2740/4885KDM4E 3302/4885PKM 3143/4885
US-20120129893-A1 Inhibition Of Raf Kinase Using Substituted Heterocyclic Ureas BRAF, RAF1, ARAF MAPK14 127/4885KDM4E 1353/4885PKM 1431/4885
US-20040019038-A1 Compounds useful as anti-inflammatory agents NFKBIA, TNF, MPO MAPK14 2740/4885KDM4E 3302/4885PKM 3143/4885

“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.