SCHEMBL4421747

SCHEMBL4421747

c1ccc2c3c(ccc2c1)CN3

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.46
HSD17B10 Q99714 3/20 0.46
CYP2A6 P11509 3/20 0.46
TSHR P16473 2/20 0.46
TDP1 Q9NUW8 1/20 0.46
HPRT1 P00492 1/20 0.42
HIF1A Q16665 1/20 0.39
CYP1B1 Q16678 1/20 0.39
CYP3A4 P08684 1/20 0.36
CA12 O43570 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CA4 P22748 1/20 0.36
CA7 P43166 1/20 0.36
CA9 Q16790 1/20 0.36
SLC40A1 Q9NP59 1/20 0.36
KDM4E B2RXH2 1/20 0.36
CYP1A2 P05177 2/20 0.35
PTPN22 Q9Y2R2 1/20 0.35
PAX8 Q06710 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
SCHEMBL9707362 0.90 HPRT1 (0.54) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL28889640 0.84 HSD17B10 (0.39) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL1287806 0.81 CA12 (0.47) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL634543 0.79 HSD17B10 (0.42) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL31668742 0.79 HSD17B10 (0.42) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL1159910 0.79 ALDH1A1 (0.42) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL458515 0.79 CA12 (0.44) ALDH1A1HSD17B10CYP2A6TSHRTDP1
Iodide SCHEMBL29247920 0.78 HSD17B10 (0.41) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL6725176 0.76 CXCR4 (0.40) ALDH1A1HSD17B10CYP2A6TSHRTDP1
SCHEMBL20912271 0.72 ALDH1A1 (0.40) ALDH1A1HSD17B10CYP2A6TSHRTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210251991-A1 SUBSTITUTED 2,2'-BIPYRIMIDINYL COMPOUNDS, ANALOGUES THEREOF, AND METHODS USING SAME ARBUTUS BIOPHARMA CORPORATION (CA) 2021-08-19 US claimed
EP-1732931-B1 METHODS FOR THE PREPARATION OF (3R,3aS,6aR) HEXAHYDRO-FURO[2,3-b]FURAN-3-OL JANSSEN SCIENCES IRELAND UC (IE) 2016-05-18 EP disclosed
WO-2014179592-A1 TETRAHYDROISOQUINOLINES AS SELECTIVE NADPH OXIDASE 2 INHIBITORS UNIVERSITY OF PITTSBURGH -OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2014-11-06 WO disclosed
US-7595408-B2 Methods for the preparation of (3R,3aS,6aR) hexahydro-furo[2,3-b]furan-3-ol TIBOTEC PHARMACEUTICALS, LTD. (IE) 2009-09-29 US disclosed
US-20070208184-A1 METHODS FOR THE PREPARATION OF (3R,3aS,6aR) HEXAHYDRO-FURO[2,3-b]FURAN-3-OL Janssen Sciences Ireland Unlimited Company (IE) 2007-09-06 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-20210251991-A1 SUBSTITUTED 2,2'-BIPYRIMIDINYL COMPOUNDS, ANALOGUES THEREOF, AND METHODS USING SAME HAVCR2, CDV3, HMBS ALDH1A1 3136/4885HSD17B10 1532/4885CYP2A6 448/4885
US-20070208184-A1 METHODS FOR THE PREPARATION OF (3R,3aS,6aR) HEXAHYDRO-FURO[2,3-b]FURAN-3-OL HTR3C, UGT1A3, HTR3D ALDH1A1 349/4885HSD17B10 381/4885CYP2A6 153/4885

“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.