SCHEMBL4517593

SCHEMBL4517593

CC(C(=O)O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3NCC2CC2)cc1

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
RARB P10826 9/20 0.39
RARG P13631 9/20 0.39
RARA P10276 7/20 0.39
CYP26A1 O43174 1/20 0.39
CYP3A4 P08684 1/20 0.39
CRABP2 P29373 1/20 0.39
ACACB O00763 4/20 0.36
PTGES O14684 1/20 0.34
PTGS1 P23219 1/20 0.32
PTGS2 P35354 1/20 0.32

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
SCHEMBL4517319 0.91 RARA (0.36) RARBRARGRARACYP26A1CYP3A4
SCHEMBL4521601 0.88 RARB (0.35) RARBRARGRARACYP26A1CYP3A4
SCHEMBL5736145 0.86 RARB (0.56) RARBRARGRARACYP26A1CYP3A4
SCHEMBL4508292 0.86 ACACB (0.36) RARBRARGRARACYP26A1CYP3A4
SCHEMBL6427644 0.83 RARB (0.47) RARBRARGRARACYP26A1CYP3A4
SCHEMBL4813799 0.83 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL5737238 0.81 RXRA (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL4519859 0.80 ACACB (0.32) RARBRARGRARACYP26A1CYP3A4
SCHEMBL5736448 0.80 RARB (0.48) RARBRARGRARACYP26A1CYP3A4
SCHEMBL4502631 0.79 RARB (0.36) RARBRARGRARACYP26A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7638648-B2 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN INC. (US) 2009-12-29 US disclosed
US-7468391-B2 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B ALLERGAN, INC. (US) 2008-12-23 US disclosed
US-20080004455-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN, INC. (US) 2008-01-03 US disclosed
US-20050187298-A1 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B ALLERGAN, INC. (US) 2005-08-25 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 (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-20050187298-A1 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B CYP26B1, CYP2A6, CYP21A2 RARB 11/4885RARG 19/4885RARA 14/4885
US-20080004455-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same CYP1A2, CYP2A7, CYP3A7 RARB 595/4885RARG 546/4885RARA 528/4885

“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.