SCHEMBL80450

SCHEMBL80450

CCc1ccc(C#CCO)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 1/20 0.50
MMP2 P08253 1/20 0.44
MMP12 P39900 1/20 0.44
ACACB O00763 1/20 0.44
KDM4E B2RXH2 1/20 0.42
LMNA P02545 1/20 0.42
GABRP O00591 1/20 0.41
GABRD O14764 1/20 0.41
GABRA1 P14867 1/20 0.41
GABRB1 P18505 1/20 0.41
GABRG2 P18507 1/20 0.41
GABRB3 P28472 1/20 0.41
GABRA5 P31644 1/20 0.41
GABRA3 P34903 1/20 0.41
GABRA2 P47869 1/20 0.41
GABRB2 P47870 1/20 0.41
GABRA4 P48169 1/20 0.41
GABRE P78334 1/20 0.41
GABRA6 Q16445 1/20 0.41
GABRG1 Q8N1C3 1/20 0.41

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
SCHEMBL27334869 0.83 CYP2A6 (0.47) CYP2A6ACACBLMNAGABRPGABRD
SCHEMBL6446069 0.83 MMP2 (0.55) MMP2MMP12KDM4ELMNAGABRP
SCHEMBL5050178 0.81 CYP2A6 (0.64) CYP2A6ACACBLMNALPLLIPG
SCHEMBL8228398 0.81 CYP2A6 (0.64) CYP2A6ACACBLMNALPLLIPG
SCHEMBL19021213 0.80 FFAR1 (0.51) KDM4ELMNALPLLIPGALDH1A1
SCHEMBL17954218 0.80 CYP2A6 (0.52) CYP2A6ACACBLPLLIPGALDH1A1
SCHEMBL9335788 0.80 CYP2A6 (0.52) CYP2A6ACACBGABRPGABRDGABRA1
SCHEMBL28847039 0.78 CYP2A6 (0.50) CYP2A6ACACBLPLLIPGALDH1A1
SCHEMBL7844489 0.78 MMP2 (0.41) MMP2MMP12ACACBKDM4ELMNA
SCHEMBL15921211 0.77 FFAR1 (0.56) KDM4ELMNALPLLIPGALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117466790-B Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-05-28 CN claimed
CN-117466790-A Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-01-30 CN claimed
CN-117466790-B Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-05-28 CN disclosed
CN-117466790-A Preparation method of alpha-sulfinylated carbonyl compound 西北师范大学 2024-01-30 CN disclosed
CN-115806471-A Preparation method for preparing substituted propargyl alcohol by catalyzing paraformaldehyde and alkyne with alkali 延安大学 2023-03-17 CN disclosed
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP disclosed
US-20090124624-A1 SUBSTITUTED 1-AMINOPHTHALAZINE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC APPLICATION THEREOF SANOFI-AVENTIS (FR) 2009-05-14 US disclosed
WO-2007042660-A2 SUBSTITUTED 1-AMINO-PHTHALZINE DERIVATIVES, PREPARATION AND THERAPEUTIC USE THEREOF SANOFI-AVENTIS (FR) 2007-04-19 WO disclosed
US-4322432-A Cyclopropanecarboxylic acid alkynyl esters, processes for producing them, and their use as pesticides CIBA-GEIGY CORPORATION (US) 1982-03-30 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 (2 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-20090124624-A1 SUBSTITUTED 1-AMINOPHTHALAZINE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC APPLICATION THEREOF AGTR1, AGTR2, AHR CYP2A6 816/4885MMP2 4136/4885MMP12 2988/4885
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C CYP2A6 211/4885MMP2 4756/4885MMP12 3512/4885

“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.