SCHEMBL2231883

SCHEMBL2231883

[CH2]C(C)CC/C=C(\C)CCC=C(C)C

nearest known ligand 0.61

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.61
MAPT P10636 2/20 0.55
MEN1 O00255 2/20 0.55
CYP3A4 P08684 2/20 0.55
ALOX15 P16050 2/20 0.55
ALDH1A1 P00352 1/20 0.55
UGT1A1 P22309 1/20 0.55
SQLE Q14534 4/20 0.53
KDM4E B2RXH2 1/20 0.50
FNTA P49354 1/20 0.50
FNTB P49356 1/20 0.50

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
SCHEMBL2231885 1.00 KMT2A (0.61) KMT2AMAPTMEN1CYP3A4ALOX15
SCHEMBL1372187 0.87
SCHEMBL618538 0.87
SCHEMBL2859080 0.87
SCHEMBL28472717 0.83 KMT2A (0.67) KMT2AMAPTMEN1CYP3A4ALOX15
SCHEMBL2496380 0.82 KMT2A (0.64) KMT2AMAPTMEN1CYP3A4ALOX15
SCHEMBL2495543 0.82 KMT2A (0.64) KMT2AMAPTMEN1CYP3A4ALOX15
SCHEMBL8978471 0.82 KMT2A (0.64) KMT2AMAPTMEN1CYP3A4ALOX15
SCHEMBL871914 0.82 KMT2A (0.64) KMT2AMAPTMEN1CYP3A4ALOX15
SCHEMBL2495546 0.82 KMT2A (0.64) KMT2AMAPTMEN1CYP3A4ALOX15

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-7572938-B2 Precursors for ketones and aldehydes GIVAUDAN SA (CH) 2009-08-11 US claimed
US-20040171516-A1 Precursors for ketones and aldehydes GIVAUDAN SA (CH) 2004-09-02 US claimed
EP-1262473-A1 Precursors for fragrant ketones and fragrant aldehydes Givaudan SA (CH) 2002-12-04 EP claimed
US-20220403289-A1 ALPHA-HYDROXYISOBUTYRIC ACID ESTER COMPOUND AND FRAGRANCE COMPOSITION MITSUBISHI GAS CHEMICAL COMPANY, INC. (JP) 2022-12-22 US disclosed
CN-114867829-A Alpha-hydroxyisobutyrate compound and perfume composition 三菱瓦斯化学株式会社 2022-08-05 CN disclosed
WO-2021132214-A1 α-HYDROXYISOBUTYRIC ACID ESTER COMPOUND AND FRAGRANCE COMPOSITION 三菱瓦斯化学株式会社 2021-07-01 WO disclosed
US-7977315-B2 prenylation enzyme inhibitors such as 5,9,13-trimethyl-2-nitrotetradeca-2,8,12-triene, used as anticarcinogenic or antitumor agents ARIZONA BIOMEDICAL RESEARCH COMMISSION (US) 2011-07-12 US disclosed
US-7572938-B2 Precursors for ketones and aldehydes GIVAUDAN SA (CH) 2009-08-11 US disclosed
US-20080113919-A1 Conjugated Nitro Alkene Anticancer Agents Based on Isoprenoid Metabolism ARIZONA BIOMEDICAL RESEARCH COMMISSION (US) 2008-05-15 US disclosed
US-7312191-B2 Conjugated nitro alkene anticancer agents based on isoprenoid metabolism ARIZONA BIOMEDICAL RESEARCH COMMISSION (US) 2007-12-25 US disclosed
WO-2005016864-A1 CONJUGATED NITRO ALKENE ANTICANCER AGENTS BASED ON ISOPRENOID METABOLISM THE ARIZONA DISEASE CONTROL RESEARCH COMMISSION (US) 2005-02-24 WO disclosed
US-20050026812-A1 Conjugated nitro alkene anticancer agents based on isoprenoid metabolism ARIZONA DISEASE CONTROL RESEARCH COMMISSION (US) 2005-02-03 US disclosed
US-20040171516-A1 Precursors for ketones and aldehydes GIVAUDAN SA (CH) 2004-09-02 US disclosed
EP-1390337-A1 PRECURSORS FOR KETONES AND ALDEHYDES Givaudan SA (CH) 2004-02-25 EP disclosed
WO-2002096850-A1 PRECURSORS FOR KETONES AND ALDEHYDES GIVAUDAN SA (CH) 2002-12-05 WO disclosed
EP-1262473-A1 Precursors for fragrant ketones and fragrant aldehydes Givaudan SA (CH) 2002-12-04 EP 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-20220403289-A1 ALPHA-HYDROXYISOBUTYRIC ACID ESTER COMPOUND AND FRAGRANCE COMPOSITION CYP8B1, HCAR1, GABRB1 KMT2A 2989/4885MAPT 2615/4885MEN1 1266/4885
US-20080113919-A1 Conjugated Nitro Alkene Anticancer Agents Based on Isoprenoid Metabolism RHOA, ARHGDIB, RHOT2 KMT2A 4031/4885MAPT 4449/4885MEN1 2286/4885
US-20050026812-A1 Conjugated nitro alkene anticancer agents based on isoprenoid metabolism RHOA, ARHGDIB, RHOT2 KMT2A 4031/4885MAPT 4449/4885MEN1 2286/4885
US-20040171516-A1 Precursors for ketones and aldehydes PDK3, PDK4, AKR1C4 KMT2A 2984/4885MAPT 3633/4885MEN1 3742/4885

“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.