SCHEMBL1680702

SCHEMBL1680702

CCC(C)OP(=O)(O)Cc1cccc(C#N)c1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GLA P06280 1/20 0.59
FFAR1 O14842 2/20 0.39
MAOB P27338 1/20 0.39
IDH1 O75874 1/20 0.38
FFAR4 Q5NUL3 1/20 0.38
FOLH1 Q04609 1/20 0.38
MEP1A Q16819 1/20 0.37
MEP1B Q16820 1/20 0.37
PGK1 P00558 1/20 0.36
PGK2 P07205 1/20 0.36
ADAMTS4 O75173 1/20 0.36
MMP13 P45452 1/20 0.36
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36
ALDH1A1 P00352 1/20 0.35
MAPT P10636 1/20 0.35
FNTA P49354 1/20 0.35
FNTB P49356 1/20 0.35
LMNA P02545 1/20 0.35

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
SCHEMBL1482432 0.84 CYP2A6 (0.42) GLAMAOBLMNA
SCHEMBL11747808 0.82 GLA (0.58) GLAFFAR1IDH1FFAR4FOLH1
SCHEMBL1759926 0.80 PGK1 (0.38) GLAPGK1PGK2LMNA
SCHEMBL1307263 0.80 PGK1 (0.38) MAOBPGK1PGK2ALDH1A1MAPT
SCHEMBL1407856 0.79 TRPA1 (0.42) FOLH1
SCHEMBL9155895 0.78 SRC (0.41) GLAMAOBPGK1PGK2ALDH1A1
SCHEMBL915155 0.78 FOLH1 (0.47) FOLH1MEP1B
SCHEMBL3739011 0.78 TRPV4 (0.37) GLA
SCHEMBL10808117 0.78 P2RX7 (0.36) GLAFFAR1SLC6A4SLC6A3ALDH1A1
SCHEMBL17969143 0.77 ACP3 (0.59) MAOBPGK1PGK2SLC6A2SLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-09-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
EP-1782811-A1 NOVEL ANTIMALARIA AGENT CONTAINING HETEROCYCLIC COMPOUND Eisai R&D Management Co., Ltd. (JP) 2007-05-09 EP disclosed
EP-1669348-A1 NOVEL ANTIFUNGAL AGENT COMPRISING HETEROCYCLIC COMPOUND Eisai Co., Ltd. (JP) 2006-06-14 EP disclosed
US-5861421-A 4,4-(disubstituted) cyclohexan-1-one monomers and related compounds SMITHKLINE BEECHAM CORPORATION (US) 1999-01-19 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 (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-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND ERG28, CYP51A1, XPO1 GLA 910/4885FFAR1 3313/4885MAOB 1175/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD GLA 2842/4885FFAR1 3270/4885MAOB 2220/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 GLA 1040/4885FFAR1 3308/4885MAOB 1205/4885

“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.