SCHEMBL805587

SCHEMBL805587

Cc1cc(-c2ccccc2)nc(-c2ccccc2C(F)(F)F)n1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 3/20 0.49
CYP1A2 P05177 4/20 0.48
CYP2D6 P10635 2/20 0.48
CYP2C19 P33261 2/20 0.48
CYP2C9 P11712 1/20 0.48
CLK4 Q9HAZ1 1/20 0.48
RECQL P46063 1/20 0.48
CRHR1 P34998 2/20 0.45
ACHE P22303 1/20 0.44
ACP1 P24666 1/20 0.44
TDP1 Q9NUW8 3/20 0.43
ALDH1A1 P00352 3/20 0.43
CYP3A4 P08684 2/20 0.43
ALOX15 P16050 1/20 0.43
TSHR P16473 1/20 0.43
MAPK1 P28482 1/20 0.43
HIF1A Q16665 1/20 0.43
HSD17B10 Q99714 1/20 0.43
USP1 O94782 1/20 0.43
WDR48 Q8TAF3 1/20 0.43

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
SCHEMBL805589 0.87 HSD11B1 (0.51) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9
SCHEMBL805593 0.85 CRHR1 (0.47) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9
SCHEMBL785491 0.82 KDM4E (0.49) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9
SCHEMBL14529374 0.82 ADORA2A (0.60) CYP1A2CYP2D6CYP2C19CYP2C9CLK4
SCHEMBL12653361 0.80 ACP1 (0.51) HSD11B1CYP1A2ACHEACP1TDP1
SCHEMBL786243 0.80 KMT2A (0.60) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9
SCHEMBL14393910 0.79 USP1 (0.44) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9
SCHEMBL18624157 0.78 LMNA (0.57) CYP1A2CYP2C19CYP2C9TDP1ALDH1A1
SCHEMBL14393909 0.77 CYP1A2 (0.43) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9
SCHEMBL805588 0.76 USP1 (0.46) HSD11B1CYP1A2CYP2D6CYP2C19CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 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 (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-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 HSD11B1 2833/4885CYP1A2 3042/4885CYP2D6 4165/4885

“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.