SCHEMBL29328225

SCHEMBL29328225

COc1cc(C(C)C)c(C#N)cc1Cl

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 2/20 0.42
P2RX2 Q9UBL9 2/20 0.42
AR P10275 2/20 0.41
IDH1 O75874 7/20 0.39
GAA P10253 1/20 0.39
NPC1 O15118 1/20 0.39
IMPDH2 P12268 1/20 0.39
IMPDH1 P20839 1/20 0.39
KDM4E B2RXH2 1/20 0.39
USP2 O75604 1/20 0.39
ALDH1A1 P00352 1/20 0.39
ABL1 P00519 1/20 0.39
BCR P11274 1/20 0.39
SRC P12931 1/20 0.39
HSP90AA1 P07900 1/20 0.38
HSP90AB1 P08238 1/20 0.38

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
SCHEMBL10603589 0.85 P2RX3 (0.49) P2RX3P2RX2ARGAAIMPDH2
SCHEMBL2473900 0.80 GAA (0.45) GAANPC1IMPDH2IMPDH1KDM4E
SCHEMBL16918776 0.79 P2RX3 (0.42) P2RX3P2RX2ARGAAIMPDH2
SCHEMBL29328240 0.79 P2RX3 (0.42) P2RX3P2RX2ARGAAIMPDH2
SCHEMBL14039591 0.77 NPC1 (0.52) P2RX3P2RX2GAANPC1KDM4E
SCHEMBL27376906 0.77 SRC (0.45) ARIDH1GAANPC1KDM4E
SCHEMBL13748193 0.77 P2RX3 (0.58) P2RX3P2RX2ARGAAIMPDH2
SCHEMBL11153594 0.75 NPC1 (0.60) GAANPC1IMPDH2IMPDH1KDM4E
SCHEMBL2153709 0.74 GABRA1 (0.37) P2RX3P2RX2ARIMPDH2IMPDH1
SCHEMBL5874040 0.74 P2RX3 (0.46) P2RX3P2RX2KDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240239807-A1 SARS-COV2 MAIN PROTEASE INHIBITORS GILEAD SCIENCES, INC. 2024-07-18 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-20240239807-A1 SARS-COV2 MAIN PROTEASE INHIBITORS ACE2, TMPRSS2, ACE P2RX3 4454/4885P2RX2 3777/4885AR 3185/4885

“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.