SCHEMBL25544782

SCHEMBL25544782

CC(C)C1CC[C@@H](C(=O)O)C1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACE P12821 1/20 0.39
AKR1C3 P42330 1/20 0.38
AKR1C1 Q04828 1/20 0.38
ROCK2 O75116 1/20 0.38
ROCK1 Q13464 1/20 0.38
GABRR1 P24046 1/20 0.37
LMNA P02545 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
PLG P00747 1/20 0.35
PLAT P00750 1/20 0.35
APLNR P35414 1/20 0.34
GABRP O00591 1/20 0.34
GABRD O14764 1/20 0.34
GABRA1 P14867 1/20 0.34
TSHR P16473 1/20 0.34
GABRB1 P18505 1/20 0.34
GABRG2 P18507 1/20 0.34
GABRB3 P28472 1/20 0.34
GABRA5 P31644 1/20 0.34
GABRA3 P34903 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
SCHEMBL14436548 1.00 ACE (0.39) ACEAKR1C3AKR1C1ROCK2ROCK1
SCHEMBL25544633 1.00 ACE (0.39) ACEAKR1C3AKR1C1ROCK2ROCK1
SCHEMBL824158 1.00 ACE (0.39) ACEAKR1C3AKR1C1ROCK2ROCK1
SCHEMBL824192 0.87 BTK (0.45) ACEGABRR1LMNATSHRANPEP
SCHEMBL14447179 0.87 BTK (0.45) ACEGABRR1LMNATSHRANPEP
SCHEMBL19604526 0.87 BTK (0.45) ACEGABRR1LMNATSHRANPEP
SCHEMBL824154 0.86 ROCK2 (0.43) ACEROCK2ROCK1LMNATDP1
SCHEMBL1692318 0.86 ROCK2 (0.43) ACEROCK2ROCK1LMNATDP1
SCHEMBL10270877 0.86 ROCK2 (0.43) ACEROCK2ROCK1LMNATDP1
Hydrochloric Acid SCHEMBL1692312 0.84 ROCK2 (0.42) ACEROCK2ROCK1LMNATDP1

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-20230159580-A1 PYRROLO[2,3-F]INDAZOLE AND 2,4,5,10-TETRAZATRICYCLO[7.3.0.03,7]DODECA-1,3(7),5,8,11-PENTAENE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) VERTEX PHARMACEUTICALS INCORPORATED 2023-05-25 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-20230159580-A1 PYRROLO[2,3-F]INDAZOLE AND 2,4,5,10-TETRAZATRICYCLO[7.3.0.03,7]DODECA-1,3(7),5,8,11-PENTAENE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) SERPINA2, SERPINA3, SERPINC1 ACE 668/4885AKR1C3 1400/4885AKR1C1 784/4885

“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.