SCHEMBL5736249

SCHEMBL5736249

CCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3N(C)C2CC2)cc1F

nearest known ligand 0.34

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.34
RARA P10276 2/20 0.34
RARB P10826 2/20 0.34
RARG P13631 2/20 0.34
KMT2A Q03164 1/20 0.34
FFAR1 O14842 4/20 0.33
FFAR4 Q5NUL3 4/20 0.33
FDFT1 P37268 1/20 0.33
CYP26A1 O43174 1/20 0.32
CRABP2 P29373 1/20 0.32
RXRA P19793 1/20 0.31
GRM5 P41594 1/20 0.30
ALDH1A1 P00352 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
GPR119 Q8TDV5 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
SCHEMBL5736661 0.88 FFAR1 (0.39) CYP3A4RARARARBRARGFFAR1
SCHEMBL5737207 0.87 RARA (0.39) CYP3A4RARARARBRARGKMT2A
SCHEMBL4512500 0.82 FFAR1 (0.34) CYP3A4RARARARBRARGFFAR1
SCHEMBL5735431 0.82 RARA (0.36) CYP3A4RARARARBRARGKMT2A
SCHEMBL5736253 0.80 RARA (0.35) CYP3A4RARARARBRARGKMT2A
SCHEMBL5737240 0.80 RARB (0.41) CYP3A4RARARARBRARGCYP26A1
SCHEMBL4511858 0.79 FFAR1 (0.38) CYP3A4RARARARBRARGFFAR1
SCHEMBL5736878 0.76 RARB (0.40) CYP3A4RARARARBRARGKMT2A
SCHEMBL5737841 0.75 RARB (0.37) CYP3A4RARARARBRARGKMT2A
SCHEMBL4517323 0.74 RARB (0.36) CYP3A4RARARARBRARGCYP26A1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1366036-B1 COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI ALLERGAN INC (US) 2006-01-11 EP disclosed
US-6855512-B2 Methods for identifying inhibitors of cytochrome P450RAI ALLERGAN, INC. (US) 2005-02-15 US disclosed
US-6713647-B2 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2004-03-30 US disclosed
US-20030186947-A1 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2003-10-02 US disclosed
US-6603019-B2 Phenylacetic or heteroarylacetic acid derivatives, retinoic acid inducible enzyme, used to treat diseases responsive to retinoids ALLERGAN, INC. 2003-08-05 US disclosed
EP-1322631-A2 METHODS OF PROVIDING AND USING COMPOUNDS ( RETINOIDS ) HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI Allergan, Inc. (US) 2003-07-02 EP disclosed
US-20030078270-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2003-04-24 US disclosed
US-6531599-B2 RAI=retinoic acid inducible; for example, 4-((8-cyclopropyl-3,4-dihydro-4,4-dimethylspiro(2H-1-benzopyran-2,1' -cyclopropane)-6-yl) ethynyl)-2-fluoro-benzoic acid; use treating diseases responsive to retinoids ALLERGAN SALES, INC. 2003-03-11 US disclosed
US-20020193578-A1 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2002-12-19 US disclosed
US-6495552-B2 TREATMENT OR PREVENTION OF THE DISEASES AND CONDITIONS WHICH RESPOND TO TREATMENT BY RETINOIDS AND OR WHICH IN HEALTHY MAMMALS, INCLUDING HUMANS, ARE CONTROLLED BY NATURAL RETINOIC ACID. ALLERGAN, INC. 2002-12-17 US disclosed
US-6387892-B1 SKIN DISORDERS; ANTIPROLIFERATIVE AGENT ALLERGAN SALES, INC. 2002-05-14 US disclosed
US-6380256-B1 FOR THERAPY OF DISEASES RESPONSIVE TO TREATMENT BY RETINOIDS ALLERGAN SALES, INC. 2002-04-30 US disclosed
US-6369261-B1 CYCLOPROPYLBENZENE DERIVATIVE OF ACIDS OR ESTERS ALLERGAN SALES, INC. 2002-04-09 US disclosed
US-6369225-B1 ENZYME INHIBITORS ALLERGAN SALES, INC. 2002-04-09 US disclosed
WO-2002026727-A2 METHODS OF PROVIDING AND USING COMPOUNDS (RETINOIDS) HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI ALLERGAN, INC. (US) 2002-04-04 WO disclosed
US-6359135-B1 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN SALES, INC. 2002-03-19 US disclosed
US-6313107-B1 ADMINISTERING TO MAMMAL TO TREAT DISEASES RESPONSIVE TO TREATMENT BY RETINOIDS ALLERGAN SALES, INC. 2001-11-06 US disclosed
US-6303785-B1 SUBSTITUTED N-CYCLOPROPYLTETRAHYDROISOQUINOLINES ALLERGAN SALES, INC. 2001-10-16 US disclosed
US-6291677-B1 FOR TREATING SKIN-RELATED DISEASES, INCLUDING, ACTINIC KERATOSES, ARSENIC KERATOSES, INFLAMMATORY AND NON-INFLAMMATORY ACNE, PSORIASIS, ICHTHYOSES AND KERATINIZATION AND HYPERPROLIFERATIVE DISORDERS OF SKIN ALLERGAN SALES, INC. 2001-09-18 US disclosed
US-6252090-B1 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN SALES, INC. 2001-06-26 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 (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-20030078270-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI CYP26B1, CYP21A2, ALDH1A2 CYP3A4 48/4885RARA 11/4885RARB 14/4885
US-20030186947-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARB, RARG CYP3A4 15/4885RARA 1/4885RARB 2/4885
US-20020193578-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARB, RARG CYP3A4 41/4885RARA 1/4885RARB 2/4885

“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.