SCHEMBL5737385

SCHEMBL5737385

CCOC(=O)c1ccc(C#Cc2ccc(C3(N(C)Cc4ccccc4)CC3)cc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 7/20 0.51
OPRL1 P41146 7/20 0.51
SMN1; SMN2 Q16637 3/20 0.45
POLB P06746 1/20 0.45
ALDH1A1 P00352 2/20 0.45
TP53 P04637 1/20 0.43
KMT2A Q03164 3/20 0.43
MEN1 O00255 2/20 0.43
MAPT P10636 3/20 0.43
NAMPT P43490 1/20 0.43
NPSR1 Q6W5P4 2/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
HPGD P15428 1/20 0.40
KCNA3 P22001 1/20 0.40

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
SCHEMBL5736769 0.90 SMN1; SMN2 (0.46) SMN1; SMN2POLBALDH1A1TP53KMT2A
SCHEMBL6944938 0.86 OPRL1 (0.58) OPRM1OPRL1KMT2AMEN1CYP3A4
SCHEMBL5735742 0.80 SMN1; SMN2 (0.50) SMN1; SMN2POLBALDH1A1KMT2AMEN1
SCHEMBL5734760 0.79 SMN1; SMN2 (0.55) SMN1; SMN2ALDH1A1TP53KMT2AMEN1
SCHEMBL5736868 0.78 CA12 (0.42) SMN1; SMN2POLBALDH1A1TP53KMT2A
SCHEMBL7554831 0.77 OPRM1 (0.50) OPRM1OPRL1CYP3A4
SCHEMBL5737932 0.77 KMT2A (0.49) SMN1; SMN2ALDH1A1TP53KMT2AMEN1
SCHEMBL3639721 0.77 MEN1 (0.59) SMN1; SMN2ALDH1A1KMT2AMEN1MAPT
SCHEMBL7693461 0.76 SMN1; SMN2 (0.47) SMN1; SMN2ALDH1A1TP53KMT2AMEN1
SCHEMBL5737077 0.74 RARB (0.45) OPRM1OPRL1KMT2AMEN1CYP3A4

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 28 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
EP-1366036-A2 COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI Allergan, Inc. (US) 2003-12-03 EP 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-6380256-B1 FOR THERAPY OF DISEASES RESPONSIVE TO TREATMENT BY RETINOIDS ALLERGAN SALES, INC. 2002-04-30 US disclosed
US-6369225-B1 ENZYME INHIBITORS ALLERGAN SALES, INC. 2002-04-09 US disclosed
US-6369261-B1 CYCLOPROPYLBENZENE DERIVATIVE OF ACIDS OR ESTERS 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
WO-2002018361-A2 COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI ALLERGAN, INC. (US) 2002-03-07 WO 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 OPRM1 2992/4885OPRL1 3823/4885SMN1; SMN2 3067/4885
US-20030186947-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARB, RARG OPRM1 3053/4885OPRL1 4244/4885SMN1; SMN2 3157/4885
US-20020193578-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARB, RARG OPRM1 2868/4885OPRL1 3931/4885SMN1; SMN2 2944/4885

“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.