SCHEMBL2084548

SCHEMBL2084548

Cc1ncccc1CC(C)C

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 1/20 0.47
GABRB2 P47870 1/20 0.47
P2RX7 Q99572 2/20 0.38
KDM4E B2RXH2 1/20 0.36
FFAR1 O14842 1/20 0.36
GABRA5 P31644 1/20 0.35
MAPK1 P28482 1/20 0.35
CYP2C9 P11712 1/20 0.35
NAMPT P43490 1/20 0.35
NOS3 P29474 1/20 0.34
NOS1 P29475 1/20 0.34
NOS2 P35228 1/20 0.34
NPC1 O15118 1/20 0.34
HSP90AA1 P07900 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
ALOX5AP P20292 1/20 0.34
FEN1 P39748 1/20 0.34

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
SCHEMBL21401005 0.84 SLC6A2 (0.41) P2RX7
Ethoxycarbonyl Group SCHEMBL27868143 0.83 FFAR1 (0.39) GABRA1GABRB2P2RX7KDM4EFFAR1
SCHEMBL24741410 0.82 P2RX7 (0.37) P2RX7FFAR1GABRA5CYP2C9NAMPT
SCHEMBL24873419 0.79 NMT1 (0.34) GABRA1GABRB2P2RX7KDM4E
SCHEMBL6563481 0.79 GABRA1 (0.47) GABRA1GABRB2KDM4EMAPK1NPC1
SCHEMBL14485138 0.79 GABRA1 (0.47) GABRA1GABRB2KDM4EMAPK1NPC1
SCHEMBL5802969 0.78
SCHEMBL261850 0.78
SCHEMBL10186000 0.78 TBXAS1 (0.46) P2RX7KDM4EFFAR1CYP2C9NAMPT
SCHEMBL1494211 0.78 GABRA1 (0.45) GABRA1GABRB2KDM4EMAPK1NPC1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2024038282-A1 2-AZA- AND 2-OXABICYCLO[2.1.1]HEXANE DERIVATIVES AS FACTOR XIIA ENZYME INHIBITORS KALVISTA PHARMACEUTICALS LIMITED (GB) 2024-02-22 WO disclosed
US-20230348369-A1 NAMPT MODULATORS CYTOKINETICS, INC. 2023-11-02 US disclosed
US-20230348369-A1 NAMPT MODULATORS CYTOKINETICS, INC. 2023-11-02 US disclosed
US-20230312587-A1 PTERIDINONE COMPOUNDS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2023-10-05 US disclosed
US-11530210-B2 Substituted heteroaromatic pyrazolo-pyridines and their use as GLUN2B receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2022-12-20 US disclosed
US-11254686-B1 Compounds and methods for modulating adenosine A2B receptor and adenosine A2A receptor CORVUS PHARMACEUTICALS, INC. (US) 2022-02-22 US disclosed
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-20210017169-A1 SUBSTITUTED HETEROAROMATIC PYRAZOLO-PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2021-01-21 US disclosed
WO-2021003398-A1 INHIBITORS OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE (LMPTP) AND USES THEREOF Sanford Burnham Prebys Medical Discovery Institute (US) 2021-01-07 WO disclosed
WO-2019046784-A1 COMPOUNDS AND METHODS FOR MODULATING ADENOSINE A2B RECEPTOR AND ADENOSINE A2A RECEPTOR CORVUS PHARMACEUTICALS, INC. (US) 2019-03-07 WO disclosed
US-20130011361-A1 PYRAZOLE DERIVATIVES WHICH MODULATE STEAROYL-COA DESATURASE XENON PHARMACEUTICALS INC. (CA) 2013-01-10 US disclosed
US-20130011361-A1 PYRAZOLE DERIVATIVES WHICH MODULATE STEAROYL-COA DESATURASE XENON PHARMACEUTICALS INC. (CA) 2013-01-10 US disclosed
US-20110105530-A1 ORGANIC COMPOUNDS XENON PHARMACEUTICALS INC. (CA) 2011-05-05 US disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 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 (9 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-20110105530-A1 ORGANIC COMPOUNDS SCD, SCD5, FADS2 GABRA1 3289/4885GABRB2 2237/4885P2RX7 3997/4885
US-11254686-B1 Compounds and methods for modulating adenosine A2B receptor and adenosine A2A receptor ADORA2A, ADORA2B, ADORA3 GABRA1 127/4885GABRB2 69/4885P2RX7 20/4885
US-20210017169-A1 SUBSTITUTED HETEROAROMATIC PYRAZOLO-PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS GRIN2B, GRIN2A, GRIN2C GABRA1 47/4885GABRB2 32/4885P2RX7 89/4885
US-20130011361-A1 PYRAZOLE DERIVATIVES WHICH MODULATE STEAROYL-COA DESATURASE SCD, SCD5, FADS2 GABRA1 2373/4885GABRB2 1446/4885P2RX7 3925/4885
US-20230348369-A1 NAMPT MODULATORS NAMPT, NNT, NAPRT GABRA1 2731/4885GABRB2 3057/4885P2RX7 2502/4885
US-11530210-B2 Substituted heteroaromatic pyrazolo-pyridines and their use as GLUN2B receptor modulators GRIN2B, GRIN2A, GRIN2C GABRA1 47/4885GABRB2 32/4885P2RX7 89/4885
US-20230312587-A1 PTERIDINONE COMPOUNDS AND USES THEREOF DPYD, PKD1, TYMP GABRA1 3502/4885GABRB2 4068/4885P2RX7 2326/4885
US-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 GABRA1 2491/4885GABRB2 2722/4885P2RX7 75/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 GABRA1 2225/4885GABRB2 2911/4885P2RX7 77/4885

“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.