SCHEMBL21883034

SCHEMBL21883034

COC(=O)C(C)(c1cccc(C(=O)c2ccccc2)c1)C1CCCC1

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 12/20 0.50
CHRM2 P08172 6/20 0.47
CHRM4 P08173 6/20 0.47
CHRM1 P11229 6/20 0.47
ELANE P08246 1/20 0.45
ATM Q13315 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
PTGS1 P23219 1/20 0.42
PTGS2 P35354 1/20 0.42
GAA P10253 1/20 0.42
KCNN4 O15554 1/20 0.42
SRD5A2 P31213 1/20 0.42
KEAP1 Q14145 1/20 0.41
NFE2L2 Q16236 1/20 0.41

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
SCHEMBL21820752 0.88 KEAP1 (0.48) CHRM3CHRM2CHRM4CHRM1ATM
SCHEMBL29005770 0.87 KEAP1 (0.47) CHRM3CHRM2CHRM4CHRM1ELANE
SCHEMBL21820701 0.86 CHRM3 (0.40) CHRM3CHRM2CHRM4CHRM1ELANE
SCHEMBL2655676 0.85 CHRM3 (0.64) CHRM3CHRM2CHRM4CHRM1KCNN4
SCHEMBL4208886 0.85 CHRM3 (0.64) CHRM3CHRM2CHRM4CHRM1KCNN4
SCHEMBL21820625 0.83 ELANE (0.40) CHRM3ELANEATMTDP1L3MBTL1
SCHEMBL4245314 0.82 CHRM3 (0.60) CHRM3CHRM2CHRM4CHRM1KCNN4
SCHEMBL7800561 0.80 CHRM3 (0.47) CHRM3CHRM2CHRM4CHRM1GAA
SCHEMBL4238807 0.80 CHRM3 (0.47) CHRM3CHRM2CHRM4CHRM1TDP1
SCHEMBL4238414 0.80 CHRM3 (0.47) CHRM3CHRM2CHRM4CHRM1GAA

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-10961266-B2 Chemoselective methylene hydroxylation in aromatic molecules THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2021-03-30 US disclosed
US-20200087331-A1 CHEMOSELECTIVE METHYLENE HYDROXYLATION IN AROMATIC MOLECULES THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS 2020-03-19 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-10961266-B2 Chemoselective methylene hydroxylation in aromatic molecules PAH, DBH, AHR CHRM3 1224/4885CHRM2 2909/4885CHRM4 1506/4885
US-20200087331-A1 CHEMOSELECTIVE METHYLENE HYDROXYLATION IN AROMATIC MOLECULES PAH, DBH, AHR CHRM3 1224/4885CHRM2 2909/4885CHRM4 1506/4885

“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.