SCHEMBL4519862

SCHEMBL4519862

COC(=O)C(C)c1ccc(C#Cc2cc(C3CC3)c3c(c2)C(C)(C)CCC3N(C)C2CC2)cc1

nearest known ligand 0.32

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
RARA P10276 2/20 0.32
RARB P10826 2/20 0.32
RARG P13631 2/20 0.32
CYP26A1 O43174 1/20 0.32
CYP3A4 P08684 1/20 0.32
CRABP2 P29373 1/20 0.32
ABCB1 P08183 1/20 0.32
ACACB O00763 1/20 0.30

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
SCHEMBL4521595 0.91 RARB (0.36) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4518311 0.90 ABCB1 (0.38) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4517323 0.87 RARB (0.36) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4508295 0.83 RARB (0.38) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4516197 0.83 CYP26A1 (0.32) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4519859 0.81 ACACB (0.32) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4517765 0.80 RARB (0.35) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4508720 0.79 FFAR1 (0.39) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4508713 0.79 FFAR1 (0.39) RARARARBRARGCYP26A1CYP3A4
SCHEMBL4516708 0.78 CA12 (0.39) RARARARBRARGCYP3A4

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
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-7226951-B2 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN, INC. (US) 2007-06-05 US disclosed
EP-1699775-A2 COMPOUNDS HAVING SELECTIVE CYTOCHROME P450RAI-1 OR SELECTIVE CYTOCHROME P450RAI-2 INHIBITORY ACTIVITY AND METHODS OF OBTAINING THE SAME Allergan, Inc. (US) 2006-09-13 EP 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
US-20050176689-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN, INC. 2005-08-11 US disclosed
WO-2005058798-A2 COMPOUNDS HAVING SELECTIVE CYTOCHROME P450RAI-1 OR SELECTIVE CYTOCHROME P450RAI-2 INHIBITORY ACTIVITY AND METHODS OF OBTAINING THE SAME ALLERGAN, INC. (US) 2005-06-30 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 (3 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-20050176689-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same CYP1A2, CYP2A7, CYP3A7 RARA 528/4885RARB 595/4885RARG 546/4885
US-20050187298-A1 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B CYP26B1, CYP2A6, CYP21A2 RARA 14/4885RARB 11/4885RARG 19/4885
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 RARA 528/4885RARB 595/4885RARG 546/4885

“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.