SCHEMBL5737003

SCHEMBL5737003

O=C(O)c1ccc(C#Cc2ccc(C3(NCCc4ccccc4)CC3)cc2)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RARB P10826 3/20 0.43
RARG P13631 3/20 0.43
RARA P10276 2/20 0.43
CYP3A4 P08684 2/20 0.43
CYP26A1 O43174 1/20 0.43
CRABP2 P29373 1/20 0.43
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.41
FFAR1 O14842 2/20 0.40
FFAR4 Q5NUL3 1/20 0.40
ACACB O00763 2/20 0.39
PTPN11 Q06124 1/20 0.39
CYP2C19 P33261 1/20 0.38
HDAC2 Q92769 2/20 0.38
KDM1A O60341 1/20 0.38
MAOA P21397 1/20 0.38
MAOB P27338 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC5 Q9UQL6 1/20 0.38
HDAC8 Q9BY41 1/20 0.38

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
SCHEMBL5737444 0.87 KDM1A (0.47) RARBRARGRARACYP3A4CYP26A1
SCHEMBL5737932 0.85 KMT2A (0.49) CYP3A4CYP2C19MEN1KMT2A
SCHEMBL5736570 0.83 RARB (0.46) RARBRARGRARACYP3A4CYP26A1
SCHEMBL7982034 0.82 HNF4A (0.39) RARBRARGRARACYP3A4CYP26A1
SCHEMBL5734760 0.73 SMN1; SMN2 (0.55) CYP3A4LMNAHTTCYP2C19HDAC2
SCHEMBL6944938 0.72 OPRL1 (0.58) RARBRARGRARACYP3A4CYP26A1
SCHEMBL7712760 0.72 RARB (0.45) RARBRARGRARACYP3A4CYP26A1
SCHEMBL5737077 0.72 RARB (0.45) RARBRARGRARACYP3A4CYP26A1
SCHEMBL5735140 0.72 NR4A1 (0.49) RARBRARGRARACYP3A4CYP26A1
SCHEMBL7984342 0.72 FFAR1 (0.40) RARBRARGRARACYP3A4CYP26A1

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 36 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 claimed
EP-1366036-A2 COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI Allergan, Inc. (US) 2003-12-03 EP claimed
EP-1322631-A2 METHODS OF PROVIDING AND USING COMPOUNDS ( RETINOIDS ) HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI Allergan, Inc. (US) 2003-07-02 EP claimed
US-20030078270-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2003-04-24 US claimed
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 claimed
US-20020132796-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2002-09-19 US claimed
US-6369261-B1 CYCLOPROPYLBENZENE DERIVATIVE OF ACIDS OR ESTERS ALLERGAN SALES, INC. 2002-04-09 US claimed
WO-2002026727-A2 METHODS OF PROVIDING AND USING COMPOUNDS (RETINOIDS) HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI ALLERGAN, INC. (US) 2002-04-04 WO claimed
WO-2002018361-A2 COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF CYTOCHROME P450RAI ALLERGAN, INC. (US) 2002-03-07 WO claimed
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-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 RARB 14/4885RARG 15/4885RARA 11/4885
US-20020132796-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI CYP26B1, CYP21A2, ALDH1A2 RARB 14/4885RARG 15/4885RARA 11/4885
US-20030186947-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARB, RARG RARB 2/4885RARG 3/4885RARA 1/4885

“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.