SCHEMBL2801753

SCHEMBL2801753

O=C(O)C1CNC(CCc2ccc(C(F)(F)F)cc2)=N1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NR3C2 P08235 1/20 0.41
MC4R P32245 1/20 0.41
NAAA Q02083 1/20 0.41
GUSB P08236 1/20 0.41
HPSE Q9Y251 1/20 0.41
SRD5A2 P31213 1/20 0.40
S1PR1 P21453 1/20 0.39
GRK5 P34947 1/20 0.39
CDK8 P49336 1/20 0.39
S1PR5 Q9H228 1/20 0.39
FFAR1 O14842 1/20 0.39
HDAC1 Q13547 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
PDPK1 O15530 1/20 0.38
DAO P14920 4/20 0.37
DHODH Q02127 1/20 0.37

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
SCHEMBL949382 0.85 NAAA (0.43) NR3C2MC4RNAAAHDAC1HDAC8
SCHEMBL8645209 0.70 S1PR1 (0.40) GUSBHPSES1PR1GRK5CDK8
SCHEMBL28150824 0.70 SRD5A2 (0.72) SRD5A2FFAR1HDAC1HDAC8PDPK1
Trifluoroacetic Acid SCHEMBL3258632 0.69 P2RX7 (0.64) MC4RPDPK1
Trifluoroacetic Acid SCHEMBL3258635 0.69 P2RX7 (0.64) MC4RPDPK1
SCHEMBL934227 0.67 TAAR1 (0.73) HDAC1HDAC8DAO
SCHEMBL3248275 0.66 P2RX7 (0.74)
SCHEMBL3248279 0.66 P2RX7 (0.74)
SCHEMBL3248278 0.66 P2RX7 (0.74)
SCHEMBL27706452 0.66 TAAR1 (0.59) NR3C2S1PR1DAO

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 US disclosed
US-7772366-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-10 US disclosed
US-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 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 (2 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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 NR3C2 4186/4885MC4R 3973/4885NAAA 1000/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 NR3C2 4186/4885MC4R 3973/4885NAAA 1000/4885

“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.