SCHEMBL4868024

SCHEMBL4868024

CC(C)N(C(=O)c1nc(CN(C)C)sc1-c1ccc(F)cc1)c1cnc[nH]1

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 2/20 0.36
HCRTR1 O43613 3/20 0.35
HCRTR2 O43614 2/20 0.35
CYP3A4 P08684 3/20 0.33
CYP17A1 P05093 2/20 0.33
PTGS2 P35354 3/20 0.32
PTGS1 P23219 1/20 0.32
FNTA P49354 1/20 0.32
PGGT1B P53609 1/20 0.32
POLB P06746 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
MAPK14 Q16539 1/20 0.31
LMNA P02545 1/20 0.31
TP53 P04637 1/20 0.31
GRM5 P41594 1/20 0.31
GRM1 Q13255 1/20 0.31
MCHR1 Q99705 2/20 0.30
HSD17B1 P14061 1/20 0.30
HSD17B2 P37059 1/20 0.30

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
SCHEMBL4877480 0.90 HCRTR1 (0.36) TAAR1HCRTR1HCRTR2CYP3A4CYP17A1
SCHEMBL4762449 0.86 HCRTR1 (0.34) TAAR1HCRTR1HCRTR2CYP3A4CYP17A1
SCHEMBL6004205 0.86 HCRTR1 (0.44) HCRTR1HCRTR2CYP3A4CYP17A1PTGS2
SCHEMBL4761322 0.84 KDM4E (0.38) TAAR1HCRTR1HCRTR2CYP3A4CYP17A1
SCHEMBL6002817 0.83 MAPK14 (0.35) HCRTR1HCRTR2MAPK14
SCHEMBL4762646 0.83 TSHR (0.34) HCRTR1HCRTR2MAPK14MCHR1
SCHEMBL12728713 0.66 PTGS2 (0.40) PTGS2PTGS1LMNATP53MCHR1
SCHEMBL4868017 0.65 ACVR1 (0.42) HCRTR1
SCHEMBL3647472 0.60 HCRTR1 (0.48) HCRTR1HCRTR2PTGS2
SCHEMBL3647475 0.60 HCRTR1 (0.51) HCRTR1HCRTR2PTGS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1871770-A1 ORTHO-TERPHENYL INHIBITORS OF P38 KINASE AND METHODS OF TREATING INFLAMMATORY DISORDERS Kalypsys, Inc. (US) 2008-01-02 EP disclosed
US-20060252807-A1 Novel ortho-terphenyl inhibitors of p38 kinase and methods of treating inflammatory disorders KALYPSYS, INC. 2006-11-09 US disclosed
WO-2006116355-A1 ORTHO-TERPHENYL INHIBITORS OF P38 KINASE AND METHODS OF TREATING INFLAMMATORY DISORDERS KALYPSYS, INC. (US) 2006-11-02 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-20060252807-A1 Novel ortho-terphenyl inhibitors of p38 kinase and methods of treating inflammatory disorders MAPK1, MAP3K1, MAPK4 TAAR1 2079/4885HCRTR1 2920/4885HCRTR2 2722/4885

“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.