SCHEMBL5735862

SCHEMBL5735862

CC(C)c1cc(C#Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1Cn1ccnc1

nearest known ligand 0.46

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 7/20 0.46
CYP19A1 P11511 8/20 0.45
CYP11B1 P15538 2/20 0.45
CYP11B2 P19099 2/20 0.45
FTO Q9C0B1 1/20 0.38
AGTR1 P30556 1/20 0.37
AGTR2 P50052 1/20 0.37
CYP17A1 P05093 1/20 0.37

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
SCHEMBL6427149 0.90 TBXAS1 (0.45) TBXAS1CYP19A1CYP11B1CYP11B2FTO
SCHEMBL6427151 0.86 TBXAS1 (0.46) TBXAS1CYP19A1CYP11B1CYP11B2FTO
SCHEMBL5735891 0.81 TBXAS1 (0.47) TBXAS1CYP19A1CYP11B1CYP11B2
SCHEMBL6427797 0.81 TBXAS1 (0.41) TBXAS1CYP19A1AGTR2
SCHEMBL27824075 0.73 CYP19A1 (0.65) TBXAS1CYP19A1CYP11B1CYP11B2
SCHEMBL5735722 0.71 TBXAS1 (0.49) TBXAS1CYP19A1CYP11B1CYP11B2
SCHEMBL7984143 0.70 TBXAS1 (0.50) TBXAS1CYP19A1CYP11B1CYP11B2FTO
SCHEMBL28416685 0.70 CYP19A1 (0.76) TBXAS1CYP19A1CYP11B1CYP11B2
SCHEMBL5735868 0.70 ADH5 (0.38) AGTR1AGTR2
SCHEMBL6427623 0.69 TBXAS1 (0.44) TBXAS1CYP19A1CYP11B1CYP11B2AGTR2

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 38 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-20020183285-A1 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2002-12-05 US claimed
US-20020160986-A1 Compounds having activity as inhibitors of cytochrome P450RAI ALLERGAN, INC. 2002-10-31 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
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
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 (5 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 TBXAS1 373/4885CYP19A1 26/4885CYP11B1 18/4885
US-20020183285-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARG, RARB TBXAS1 464/4885CYP19A1 24/4885CYP11B1 29/4885
US-20020132796-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI CYP26B1, CYP21A2, ALDH1A2 TBXAS1 373/4885CYP19A1 26/4885CYP11B1 18/4885
US-20030186947-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARB, RARG TBXAS1 479/4885CYP19A1 34/4885CYP11B1 39/4885
US-20020160986-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARG, RARB TBXAS1 464/4885CYP19A1 24/4885CYP11B1 29/4885

“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.