SCHEMBL45857

SCHEMBL45857

CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cn2)nc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCR1 P32246 1/20 0.46
CCR5 P51681 1/20 0.46
CCR8 P51685 1/20 0.46
HDAC6 Q9UBN7 1/20 0.46
TSHR P16473 1/20 0.42
ALOX5AP P20292 1/20 0.41
LMNA P02545 2/20 0.40
TYR P14679 1/20 0.40
KIF11 P52732 2/20 0.39
GCK P35557 1/20 0.37
GCKR Q14397 1/20 0.37
DGAT1 O75907 1/20 0.37
RAB9A P51151 4/20 0.36
KDM4E B2RXH2 2/20 0.36
POLB P06746 2/20 0.36
NPSR1 Q6W5P4 2/20 0.36
ALDH1A1 P00352 2/20 0.36
TDO2 P48775 1/20 0.36
HPGD P15428 1/20 0.36
ALOX15 P16050 1/20 0.36

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
SCHEMBL29750782 0.91 CCR1 (0.39) CCR1CCR5CCR8HDAC6TSHR
SCHEMBL12622258 0.86 NPC1 (0.38) CCR1CCR5CCR8HDAC6TSHR
SCHEMBL12173603 0.86 KIF11 (0.48) TSHRLMNATYRKIF11DGAT1
SCHEMBL30492580 0.85 KDM4E (0.54) CCR1CCR5CCR8LMNARAB9A
SCHEMBL13765802 0.85 KDM4E (0.54) CCR1CCR5CCR8LMNARAB9A
SCHEMBL12957904 0.85 RAB9A (0.37) CCR1CCR5CCR8HDAC6TSHR
SCHEMBL14062459 0.84 KIF11 (0.52) TSHRLMNATYRKIF11DGAT1
SCHEMBL45877 0.84 SMN1; SMN2 (0.45) CCR1CCR5CCR8HDAC6ALOX5AP
SCHEMBL20623117 0.84 ALOX5AP (0.40) CCR1CCR5CCR8HDAC6TSHR
SCHEMBL12928307 0.84 ALOX5AP (0.36) CCR1CCR5CCR8HDAC6TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230192668-A1 ORGANIC COMPOUND, AND ELECTRONIC ELEMENT AND ELECTRONIC DEVICE THEREOF SHAANXI LIGHTE OPTOELECTRONICS MATERIAL CO., LTD. (CN) 2023-06-22 US disclosed
US-20230192668-A1 ORGANIC COMPOUND, AND ELECTRONIC ELEMENT AND ELECTRONIC DEVICE THEREOF SHAANXI LIGHTE OPTOELECTRONICS MATERIAL CO., LTD. (CN) 2023-06-22 US disclosed
US-11680053-B2 Methods of treatment using 4-(3-cyanophenyl)-6-pyridinylpyrimidine mGlu5 modulators HEPTARES THERAPEUTICS LIMITED (GB) 2023-06-20 US disclosed
US-11680053-B2 Methods of treatment using 4-(3-cyanophenyl)-6-pyridinylpyrimidine mGlu5 modulators HEPTARES THERAPEUTICS LIMITED (GB) 2023-06-20 US disclosed
US-20230160904-A1 REAGENT FOR MASS SPECTROMETRY ROCHE DIAGNOSTICS OPERATIONS, INC. 2023-05-25 US disclosed
EP-4154009-A1 REAGENT FOR MASS SPECTROMETRY F. Hoffmann-La Roche AG (CH) 2023-03-29 EP disclosed
US-11584732-B2 Methods of treatment using 4-(3-cyanophenyl)-6-pyridinylpyrimidine mGlu5 modulators HEPTARES THERAPEUTICS LIMITED (GB) 2023-02-21 US disclosed
US-20220220049-A1 ORGANIC COMPOUND, ORGANIC ELECTROLUMINESCENT DEVICE AND ELECTRONIC APPARATUS SHAANXI LIGHTE OPTOELECTRONICS MATERIAL CO., LTD. (CN) 2022-07-14 US disclosed
US-20220056009-A1 4-(3-CYANOPHENYL)-6-PYRIDINYLPYRIMIDINE MGLU5 MODULATORS NXERA PHARMA UK LIMITED (GB) 2022-02-24 US disclosed
US-20210309632-A1 4-(3-CYANOPHENYL)-6-PYRIDINYLPYRIMIDINE MGLU5 MODULATORS NXERA PHARMA UK LIMITED (GB) 2021-10-07 US disclosed
US-20090069435-A1 Bridged polycyclic compound based compositions for topical applications for pets ALLACCEM, INC. 2009-03-12 US disclosed
US-20090054402-A1 7-SUBSTITUTED INDOLE MCL-1 INHIBITORS ABBOTT LABORATORIES (US) 2009-02-26 US disclosed
US-20090054528-A1 Bridged polycyclic compound based compositions for coating oral surfaces in pets ALLACCEM, INC. 2009-02-26 US disclosed
US-20080275141-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR THE INHIBITION AND AMELIORATION OF DISEASE ALLACCEM, INC. 2008-11-06 US disclosed
WO-2008131000-A2 7-SUBSTITUTED INDOLE MCL-1 INHIBITORS ABBOTT LABORATORIES (US) 2008-10-30 WO disclosed
US-20080207581-A1 Applying to a surface one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning ALLACCEM, INC. 2008-08-28 US disclosed
US-20080020127-A1 Methods and systems for coating a medical device ALLACCEM, INC. 2008-01-24 US disclosed
US-20080021212-A1 Methods and systems for preparing an antimicrobial composition ALLACCEM, INC. 2008-01-24 US disclosed
US-20070202342-A1 Applying to an oral surface (teeth or gums)one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning; dentistry; bonding agents, resin cements, sealants ALLACCEM, INC. 2007-08-30 US disclosed
US-3931332-A Stabilized hydroformylation reaction systems CHEVRON RESEARCH COMPANY (US) 1976-01-06 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 (13 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-20220220049-A1 ORGANIC COMPOUND, ORGANIC ELECTROLUMINESCENT DEVICE AND ELECTRONIC APPARATUS HCN2, EPCAM, EFNA1 CCR1 2265/4885CCR5 1239/4885CCR8 639/4885
US-20090069435-A1 Bridged polycyclic compound based compositions for topical applications for pets OTC, SLC16A8, SLC16A7 CCR1 488/4885CCR5 3248/4885CCR8 225/4885
US-20090054528-A1 Bridged polycyclic compound based compositions for coating oral surfaces in pets PAICS, SLC16A8, CAD CCR1 1245/4885CCR5 4018/4885CCR8 624/4885
US-20230192668-A1 ORGANIC COMPOUND, AND ELECTRONIC ELEMENT AND ELECTRONIC DEVICE THEREOF XPO4, OR10J3, EPB41 CCR1 335/4885CCR5 575/4885CCR8 747/4885
US-20080021212-A1 Methods and systems for preparing an antimicrobial composition DNMT1, TET2, POLR1C CCR1 1518/4885CCR5 3749/4885CCR8 1004/4885
US-20080207581-A1 Applying to a surface one or more bridged polycyclic compounds comprising at least two cyclic groups defined in part by quaternary ammonium moieties; microbiocides; self-cleaning DNMT1, TET2, CD14 CCR1 639/4885CCR5 2268/4885CCR8 427/4885
US-11680053-B2 Methods of treatment using 4-(3-cyanophenyl)-6-pyridinylpyrimidine mGlu5 modulators GRM5, GRM2, GRM6 CCR1 849/4885CCR5 372/4885CCR8 1096/4885
US-11584732-B2 Methods of treatment using 4-(3-cyanophenyl)-6-pyridinylpyrimidine mGlu5 modulators GRM5, GRM2, GRM6 CCR1 849/4885CCR5 372/4885CCR8 1096/4885
US-20080275141-A1 BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR THE INHIBITION AND AMELIORATION OF DISEASE PKD1, VHL, PKD2 CCR1 1139/4885CCR5 3700/4885CCR8 1388/4885
US-20230160904-A1 REAGENT FOR MASS SPECTROMETRY SRMS, AKR7A2, PTMS CCR1 3087/4885CCR5 2600/4885CCR8 3057/4885
US-20220056009-A1 4-(3-CYANOPHENYL)-6-PYRIDINYLPYRIMIDINE MGLU5 MODULATORS GRM5, GRM6, GRM2 CCR1 806/4885CCR5 359/4885CCR8 1175/4885
US-20210309632-A1 4-(3-CYANOPHENYL)-6-PYRIDINYLPYRIMIDINE MGLU5 MODULATORS GRM5, GRM6, GRM2 CCR1 806/4885CCR5 359/4885CCR8 1175/4885
US-20090054402-A1 7-SUBSTITUTED INDOLE MCL-1 INHIBITORS MCL1, BCL2L1, API5 CCR1 3615/4885CCR5 2850/4885CCR8 3813/4885

“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.