SCHEMBL2187774

SCHEMBL2187774

CC1=C(C=CC#N)C(C)(C)CCC1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.54
RXRA P19793 6/20 0.49
RARA P10276 6/20 0.49
RARB P10826 6/20 0.49
RARG P13631 6/20 0.49
ALDH1A1 P00352 9/20 0.49
PTGS1 P23219 4/20 0.49
LMNA P02545 2/20 0.49
DRD3 P35462 2/20 0.49
SLCO1B3 Q9NPD5 1/20 0.49
SLCO1B1 Q9Y6L6 1/20 0.49
HAO1 Q9UJM8 1/20 0.47
CYP3A4 P08684 5/20 0.44
APP P05067 4/20 0.44
SNCA P37840 4/20 0.44
ALOX15 P16050 3/20 0.44
TSHR P16473 2/20 0.44
TP53 P04637 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
NR2E1 Q9Y466 1/20 0.44

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
SCHEMBL2187769 1.00 CYP1A2 (0.54) CYP1A2RXRARARARARBRARG
SCHEMBL19652495 0.88 CYP1A2 (0.50) CYP1A2RXRARARARARBRARG
SCHEMBL19652491 0.87 CYP1A2 (0.49) CYP1A2RXRARARARARBRARG
SCHEMBL19652487 0.87 CYP1A2 (0.49) CYP1A2RXRARARARARBRARG
SCHEMBL8809161 0.83 RXRA (0.51) CYP1A2RXRARARARARBRARG
SCHEMBL8595481 0.82 CYP1A2 (0.54) CYP1A2RXRARARARARBRARG
SCHEMBL7694173 0.82 CYP1A2 (0.58) CYP1A2RXRARARARARBRARG
SCHEMBL7694174 0.82 CYP1A2 (0.58) CYP1A2RXRARARARARBRARG
SCHEMBL9840849 0.82 CYP1A2 (0.54) CYP1A2RXRARARARARBRARG
SCHEMBL17795786 0.80 ALDH1A1 (0.73) CYP1A2RXRARARARARBRARG

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 16 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240173230-A1 FRAGRANCE COMPOSITION GIVAUDAN SA (CH) 2024-05-30 US claimed
EP-4319715-A1 FRAGRANCE COMPOSITION Givaudan SA (CH) 2024-02-14 EP claimed
WO-2022214636-A1 FRAGRANCE COMPOSITION GIVAUDAN SA (CH) 2022-10-13 WO claimed
US-20240173230-A1 FRAGRANCE COMPOSITION GIVAUDAN SA (CH) 2024-05-30 US disclosed
US-11944727-B2 Air freshening device GIVAUDAN SA (CH) 2024-04-02 US disclosed
EP-4319715-A1 FRAGRANCE COMPOSITION Givaudan SA (CH) 2024-02-14 EP disclosed
WO-2022214636-A1 FRAGRANCE COMPOSITION GIVAUDAN SA (CH) 2022-10-13 WO disclosed
US-20210128770-A1 AIR FRESHENING DEVICE GIVAUDAN S.A. (CH) 2021-05-06 US disclosed
US-10925992-B2 Air freshening device GIVAUDAN S.A. (CH) 2021-02-23 US disclosed
US-20180064838-A1 AIR FRESHENING DEVICE GIVAUDAN S.A. (CH) 2018-03-08 US disclosed
US-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions GIVAUDAN SA (CH) 2011-08-18 US disclosed
EP-2342180-A2 ORGANIC COMPOUNDS SUITABLE FOR MODULATING FRAGRANCE COMPOSITIONS Givaudan SA (CH) 2011-07-13 EP disclosed
US-20100111888-A1 Organic Compounds and Compositions Having the Ability to Modulate Fragrance Compositions GIVAUDAN SA (CH) 2010-05-06 US disclosed
WO-2010037244-A2 ORGANIC COMPOUNDS GIVAUDAN SA (CH) 2010-04-08 WO disclosed
EP-2152658-A2 ORGANIC COMPOUNDS AND COMPOSITIONS HAVING THE ABILITY TO MODULATE FRAGRANCE COMPOSITIONS Givaudan SA (CH) 2010-02-17 EP disclosed
WO-2008116338-A2 ORGANIC COMPOUNDS AND COMPOSITIONS HAVING THE ABILITY TO MODULATE FRAGRANCE COMPOSITIONS GIVAUDAN SA (CH) 2008-10-02 WO 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-20110200549-A1 Organic Compounds Suitable For Modulating Fragrance Compositions CYP2A6, CYP2B6, CYP2A13 CYP1A2 11/4885RXRA 150/4885RARA 222/4885
US-20100111888-A1 Organic Compounds and Compositions Having the Ability to Modulate Fragrance Compositions CYP2A13, CYP1A1, CYP1B1 CYP1A2 11/4885RXRA 156/4885RARA 168/4885
US-20240173230-A1 FRAGRANCE COMPOSITION FABP2, FABP5, FAAH2 CYP1A2 148/4885RXRA 251/4885RARA 120/4885

“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.