SCHEMBL4846628

SCHEMBL4846628

COC(=O)Cc1ccc(C#Cc2cc(CO)c3c(c2)C(C)(C)CC(C)(C)O3)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP26A1 O43174 4/20 0.43
CYP26B1 Q9NR63 3/20 0.43
CYP4F2 P78329 1/20 0.36
CYP4A11 Q02928 1/20 0.36
TNF P01375 1/20 0.34
MAPT P10636 3/20 0.32
ALDH1A1 P00352 3/20 0.32
KMT2A Q03164 2/20 0.32
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
CYP3A4 P08684 1/20 0.32
RARA P10276 1/20 0.32
RARB P10826 1/20 0.32
RARG P13631 1/20 0.32
CRABP2 P29373 1/20 0.32
GAA P10253 1/20 0.32
GFER P55789 1/20 0.32
FDFT1 P37268 1/20 0.32
ACACB O00763 1/20 0.32
MEN1 O00255 1/20 0.31

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
SCHEMBL5735116 0.93 CYP26A1 (0.44) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL4843802 0.91 CYP26A1 (0.43) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL4520649 0.88 CYP26A1 (0.41) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL4849313 0.87 CYP26A1 (0.42) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL4502562 0.86 CYP26A1 (0.40) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL4502565 0.85 CYP26A1 (0.39) CYP26A1CYP26B1TNFMAPTGAA
SCHEMBL4841944 0.85 CYP26A1 (0.41) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL14223849 0.85 CYP26A1 (0.46) CYP26A1CYP26B1CYP4F2CYP4A11MAPT
SCHEMBL5734508 0.84 CYP26A1 (0.49) CYP26A1CYP26B1CYP4F2CYP4A11TNF
SCHEMBL4847735 0.83 CYP26A1 (0.40) CYP26A1CYP26B1CYP4F2CYP4A11TNF

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7351737-B2 4-[(8-substituted)-6-chromanoyl]-and 4-[8-substituted)-chroman-6-YL-ethynyl]-benzoic and phenylacetic acids, their esters and salts having cytochrome P450RAI inhibitory activity ALLERGAN, INC. (US) 2008-04-01 US disclosed
US-7351737-B2 4-[(8-substituted)-6-chromanoyl]-and 4-[8-substituted)-chroman-6-YL-ethynyl]-benzoic and phenylacetic acids, their esters and salts having cytochrome P450RAI inhibitory activity ALLERGAN, INC. (US) 2008-04-01 US disclosed
EP-1485368-A1 SUBSTITUTED CHROMAN DERIVATIVES HAVING CYTOCHROME P450RAI INHIBITORY ACTIVITY Allergan, Inc. (US) 2004-12-15 EP disclosed
US-20040077721-A1 Compositions and methods using compounds having cytochrome P450RAI inhibitory activity co-administered with vitamin A ALLERGAN, INC. 2004-04-22 US disclosed
US-20030207937-A1 4-[(8-Substituted)-6-chromanoyl]-and 4-[8-substituted)-chroman-6-yl-ethynyl]-benzoic and phenylacetic acids, their esters and salts having cytochrome P450RAI inhibitory activity ALLERGAN, INC. 2003-11-06 US disclosed
WO-2003080594-A1 SUBSTITUTED CHROMAN DERIVATIVES HAVING CYTOCHROME P450RAI INHIBITORY ACTIVITY ALLERGAN, INC. (US) 2003-10-02 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 (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-20040077721-A1 Compositions and methods using compounds having cytochrome P450RAI inhibitory activity co-administered with vitamin A RARA, CYP2R1, RXRA CYP26A1 5/4885CYP26B1 8/4885CYP4F2 31/4885
US-20030207937-A1 4-[(8-Substituted)-6-chromanoyl]-and 4-[8-substituted)-chroman-6-yl-ethynyl]-benzoic and phenylacetic acids, their esters and salts having cytochrome P450RAI inhibitory activity RXRA, RARA, CYP26A1 CYP26A1 3/4885CYP26B1 7/4885CYP4F2 52/4885

“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.