SCHEMBL5736264

SCHEMBL5736264

COc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)cc2)cc1C(C)(C)C

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 7/20 0.53
NR1H4 Q96RI1 3/20 0.49
GAA P10253 2/20 0.44
ALDH1A1 P00352 1/20 0.44
TSHR P16473 1/20 0.44
NFKB1 P19838 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
RXRA P19793 2/20 0.43
RXRB P28702 2/20 0.43
RXRG P48443 2/20 0.43
PTGS1 P23219 1/20 0.41
AKR1C3 P42330 1/20 0.41
AKR1C2 P52895 1/20 0.41
ACACB O00763 1/20 0.41
TNFRSF1A P19438 1/20 0.40
CA2 P00918 1/20 0.40
CAMK2A Q9UQM7 1/20 0.40
PTGER4 P35408 1/20 0.39
KDM4E B2RXH2 1/20 0.39
POLB P06746 1/20 0.39

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
SCHEMBL5738259 0.88 CYP4F2 (0.43) FFAR1NR1H4GAAALDH1A1ACACB
SCHEMBL5736778 0.81 FFAR1 (0.44) FFAR1NR1H4ACACBTNFRSF1A
SCHEMBL7792677 0.81 NR1H4 (0.49) NR1H4GAAALDH1A1TSHRNFKB1
SCHEMBL7174960 0.76 TNFRSF1A (0.39) FFAR1TSHRACACBTNFRSF1A
SCHEMBL7796152 0.73 NR1H4 (0.43) NR1H4GAAALDH1A1TSHRNFKB1
SCHEMBL7223985 0.73 ACACB (0.39) ACACBTNFRSF1A
SCHEMBL5736572 0.73 FFAR1 (0.43) FFAR1NR1H4GAAALDH1A1TSHR
SCHEMBL5737816 0.73 ACACB (0.42) FFAR1ACACBTNFRSF1A
SCHEMBL7796619 0.73 NR1H4 (0.45) NR1H4GAAALDH1A1TSHRNFKB1
SCHEMBL20548708 0.72 PTGS1 (0.57) NR1H4GAAALDH1A1TSHRNFKB1

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-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
US-6387951-B1 ANTIINFLAMMATORY AGENTS; SKIN DISORDERS ALLERGAN SALES, INC. 2002-05-14 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-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-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 (4 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 FFAR1 1743/4885NR1H4 137/4885GAA 502/4885
US-20020183285-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARG, RARB FFAR1 1641/4885NR1H4 92/4885GAA 412/4885
US-20020132796-A1 Methods of providing and using compounds having activity as inhibitors of cytochrome P450RAI CYP26B1, CYP21A2, ALDH1A2 FFAR1 1743/4885NR1H4 137/4885GAA 502/4885
US-20020160986-A1 Compounds having activity as inhibitors of cytochrome P450RAI RARA, RARG, RARB FFAR1 1641/4885NR1H4 92/4885GAA 412/4885

“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.