SCHEMBL21994958

SCHEMBL21994958

CC(C)(C)OC(=O)N1Cc2[nH]nc(C#N)c2C1

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
AURKA O14965 1/20 0.39
CCNA2 P20248 1/20 0.39
CDK2 P24941 1/20 0.39
CCNA1 P78396 1/20 0.39
NR1H2 P55055 1/20 0.38
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
GPR119 Q8TDV5 8/20 0.36
NAMPT P43490 1/20 0.35
DDB1 Q16531 1/20 0.35
CRBN Q96SW2 1/20 0.35
USP2 O75604 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
CTSK P43235 1/20 0.35
MAPK1 P28482 1/20 0.34

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
SCHEMBL25426843 0.88 ESR2 (0.41) NR1H2MEN1ALDH1A1MAPTKMT2A
SCHEMBL21994486 0.88 ADORA1 (0.43) NR1H2MEN1ALDH1A1MAPTKMT2A
SCHEMBL19376755 0.82 NR1H2 (0.40) AURKACCNA2CDK2CCNA1NR1H2
SCHEMBL5720844 0.81 NR1H2 (0.40) AURKACCNA2CDK2CCNA1NR1H2
SCHEMBL2915130 0.81 NR1H2 (0.40) NR1H2NAMPTDDB1CRBNUSP2
SCHEMBL23881425 0.80 CCNA2 (0.41) AURKACCNA2CDK2CCNA1KMT2A
SCHEMBL17222996 0.80 HCAR2 (0.43) NR1H2KMT2ANAMPT
SCHEMBL21995320 0.78 NR1H2 (0.38) CCNA2CDK2CCNA1NR1H2MAPT
SCHEMBL29723611 0.78 NR1H2 (0.38) AURKACCNA2CDK2CCNA1NR1H2
SCHEMBL25426898 0.78 NR1H2 (0.44) NR1H2MEN1ALDH1A1MAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3887371-B1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION HOFFMANN LA ROCHE (CH) 2023-02-22 EP disclosed
EP-3887371-B1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION HOFFMANN LA ROCHE (CH) 2023-02-22 EP disclosed
US-20210309658-A1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION HOFFMANN-LA ROCHE INC. (US) 2021-10-07 US disclosed
US-20210309658-A1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION HOFFMANN-LA ROCHE INC. (US) 2021-10-07 US disclosed
EP-3887371-A1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION F. Hoffmann-La Roche AG (CH) 2021-10-06 EP disclosed
CN-113166144-A Aryl compounds for the treatment and prevention of bacterial infections 豪夫迈·罗氏有限公司 2021-07-23 CN disclosed
WO-2020109191-A1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION F. HOFFMANN-LA ROCHE AG (CH) 2020-06-04 WO disclosed
WO-2020109191-A1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION F. HOFFMANN-LA ROCHE AG (CH) 2020-06-04 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-20210309658-A1 ARYL COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTION CFTR, QDPR, FPR1 AURKA 4561/4885CCNA2 2387/4885CDK2 2036/4885

“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.