lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: JIGWIVHIAMISDT-PMERELPUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.63, ALogP 5.24, HBA 4, HBD 3, PSA 79.46, QED 0.24
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1
InChIKey: XSNHMLRAMNDWFZ-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 521.49, ALogP 4.27, HBA 4, HBD 3, PSA 79.46, QED 0.16
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIKey: JWJMPDHKYJTJFE-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.02, ALogP 5.39, HBA 5, HBD 3, PSA 92.6, QED 0.33
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)CC1CNCC(O)COc1cccc2[nH]ccc12
InChIKey: XEIJXVBJVUYOEK-VGMBQNGWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.57, ALogP 3.32, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: ABTDLPNGXRILGJ-LJAQVGFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.66, ALogP 5.66, HBA 4, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: DRKSBIJCXVSMBY-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.55, ALogP 3.77, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: YVIFJVYLCZWCDY-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.62, ALogP 5.15, HBA 4, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: YJRJYIQWWPZSTM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as substrate assessed as inhibition of 1772-AGEG neuropeptide formation incubated for 2 hrs prior to substrate addition measured after 2 hrs by Western blot analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.34, ALogP 1.26, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1
InChIKey: VEUMPOBSVCGSCK-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.56, ALogP 3.91, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIKey: QAEDPWRNBZNYSA-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 437.58, ALogP 4.3, HBA 4, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIKey: MNECACXIBPFIKN-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.61, ALogP 4.69, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIKey: IKGMFBPZPYFXCZ-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 3.7, HBA 4, HBD 3, PSA 79.46, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: ALJVNNGOBYCHCX-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.54, ALogP 3.57, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: SLCGCUWBLKUHMZ-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1
InChIKey: JRASGERRYJAWSH-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1
InChIKey: MMOQDAMRMLPVQY-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: YSVZFAOMEBOOSO-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 445.56, ALogP 3.88, HBA 4, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WODFKORHABFTDS-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 499.53, ALogP 4.59, HBA 4, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: KPXJFFDIIQKISF-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 3.58, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WVRIPDPILFUOBB-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.59, ALogP 3.53, HBA 5, HBD 4, PSA 108.56, QED 0.31
Compound (SMILES): CCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IIYLHXDBXNFGRZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human COR-L23/R cells assessed reduction in tritiated daunomycin efflux incubated for 2 hrs by radioactivity-based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 522.56, ALogP 2.89, HBA 8, HBD 1, PSA 106.58, QED 0.35
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2cccnc2)cc1
InChIKey: SUWIANDNSYYKNH-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 3.1, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccncc2)cc1
InChIKey: HQXBAXXLAMOWJO-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 3.1, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIKey: NMZQLZZIKAKOPX-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 3.17, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WCIOVUCILURSAQ-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 3.03, HBA 6, HBD 3, PSA 92.35, QED 0.42
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: PWLIJBOOAOUCQG-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.06, ALogP 5.91, HBA 5, HBD 3, PSA 92.6, QED 0.27
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: NZOFHAVIEGVENV-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 557.61, ALogP 6.27, HBA 5, HBD 3, PSA 92.6, QED 0.24
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1NC(=O)CC(N)C(=O)O
InChIKey: HJLWSVGVNAASDU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.34, ALogP 2.4, HBA 3, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)N(C(=O)/C=C/c1ccccc1Cl)CC2
InChIKey: GDOLOCNGBVYKEO-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.97, ALogP 4.82, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: YLNIWEXPAFDSQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.53, ALogP 5.33, HBA 4, HBD 0, PSA 45.25, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(c3ccccc3Cl)C2=O)cc1OCCN1CCCCC1
InChIKey: VKGSTRZGNQQUDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.95, ALogP 4.66, HBA 4, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CC(N)C(=O)O)cc1-c1ccc(F)c(Cl)c1
InChIKey: JNRKFKITCDCURS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.78, ALogP 3.2, HBA 3, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(c3cccc(Cl)c3Cl)C2=O)cc1OCCN1CCCCC1
InChIKey: MQAVSMATDCNKPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.39, ALogP 5.31, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: NHGIYDWPNQLBJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.39, ALogP 5.31, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1
InChIKey: FBOUYBDGKBSUES-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(c3ccccc3)C2=O)cc1OCCN1CCCCC1
InChIKey: IHMJCEXDCOPZEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.5, ALogP 4.01, HBA 4, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: FXGMGZCEXPQSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.49, ALogP 4.15, HBA 4, HBD 0, PSA 45.25, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: FDRKHYTUOYAXAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.47, ALogP 2.99, HBA 5, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN(C)C
InChIKey: CBTNAKGKQQLTCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.43, ALogP 3.22, HBA 4, HBD 0, PSA 45.25, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCO
InChIKey: FUMOASGTOSVGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 2.65, HBA 4, HBD 1, PSA 62.24, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: YLNXGJBCWKMMCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.37, ALogP 4.16, HBA 5, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: KRCWRSQNQWOWBX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.45, ALogP 5.36, HBA 2, HBD 0, PSA 25.24, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: DUDWFFPNNZLQGA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.48, ALogP 5.67, HBA 2, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CLFFUHRIORMEDS-LJAQVGFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.66, ALogP 5.66, HBA 4, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN(C)C
InChIKey: FZJNUBRRMWUZTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.33, ALogP 4.39, HBA 4, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: UKQLIKOYYKABPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 479.5, ALogP 4.18, HBA 5, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: WZUCQBMKDJKGLW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.44, ALogP 5.27, HBA 4, HBD 0, PSA 68.38, QED 0.34
Compound (SMILES): O=C(c1ccc(-c2cc(F)cc(F)c2)cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: BLTYNERWSWSLRZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.43, ALogP 5.64, HBA 2, HBD 0, PSA 25.24, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1
InChIKey: YNQXTTHFCORBRM-LJAQVGFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 534.1, ALogP 6.31, HBA 4, HBD 3, PSA 79.46, QED 0.25
Compound (SMILES): CCN1c2ccccc2Oc2ccc(NC(=O)CC(N)C(=O)O)cc21
InChIKey: HHAFVKMHJVEJOY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.37, ALogP 2.69, HBA 5, HBD 3, PSA 104.89, QED 0.77
Compound (SMILES): O=C1N(c2ccc(OCCN3CCCCC3)nc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: KLQQLINXJPIDFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 435.36, ALogP 4.7, HBA 4, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIKey: NQUCSCZUVAWROC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.48, ALogP 5.67, HBA 2, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1
InChIKey: WMJTZVTXTCGPDB-BGERDNNASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IDFVQCZYGKROTO-LJAQVGFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 515.65, ALogP 5.78, HBA 5, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): NC(CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OEGSIJJVVACMDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.31, ALogP 2.09, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): O=C1N(c2ccc(OCc3ccccn3)nc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DMJRERANLQMTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.28, ALogP 4.81, HBA 4, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): COc1ccc(-n2ccn(-c3cccc(F)c3)c2=O)cc1OCCN1CCCCC1
InChIKey: KBWHXMDBZQWTBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.48, ALogP 3.64, HBA 6, HBD 0, PSA 48.63, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIKey: JOHCYTYJNROIRJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.53, ALogP 6.32, HBA 2, HBD 0, PSA 25.24, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: FNHJCRXTPKRSGT-LJAQVGFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.65, ALogP 5.78, HBA 5, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): COc1ccc(-n2ccn(-c3cc(F)cc(F)c3)c2=O)cc1OCCN1CCCCC1
InChIKey: MEFXMBYDODZESE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.47, ALogP 3.78, HBA 6, HBD 0, PSA 48.63, QED 0.57
Compound (SMILES): COc1ccc(N2CC(=O)N(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: LJQKHXHTFSUMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.67, HBA 5, HBD 0, PSA 62.32, QED 0.63
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZUPMPYFEIHADDD-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508.66, ALogP 3.83, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(c3cc(F)cc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: YZUSWQAUOYHBCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.48, ALogP 4.28, HBA 4, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIKey: KOLZVLRWUSMIPM-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490.61, ALogP 3.57, HBA 7, HBD 3, PSA 110.17, QED 0.35
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1
InChIKey: PRGVGZFPDSRIPJ-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 544.7, ALogP 5.14, HBA 7, HBD 4, PSA 117.27, QED 0.23
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1
InChIKey: MCBHNRRDKDEYCE-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 587.56, ALogP 4.15, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: WDRUOMSFIMDSAM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.48, ALogP 5.43, HBA 3, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(c3ncc(Br)cn3)C2)cc1
InChIKey: ILOMOYYBNFSCRF-QBGQUKIHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 587.56, ALogP 4.15, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C(c2ccccc2)C1
InChIKey: IXGRKPFGSCOIIW-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccs3)cc1)C2
InChIKey: SPXPNUZPKUVJLB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]-AVP binding to human V2 receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.57, ALogP 5.49, HBA 4, HBD 0, PSA 28.48, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: SOLUSPIOJGWVKG-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.65, ALogP 4.49, HBA 6, HBD 3, PSA 97.28, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)nc32)cc1
InChIKey: YDEBBSQYSCPOHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 488.89, ALogP 7.49, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3cccc(C(F)(F)F)c3)c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c2n1
InChIKey: DWOPUXFSCVVZET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 484.47, ALogP 6.84, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIKey: ZIJRVERIGYOJGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of MIP-1beta stimulated calcium transients in CCR5-expressing CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.83, ALogP 4.54, HBA 6, HBD 1, PSA 103.86, QED 0.32
Compound (SMILES): O=C1N(CCO)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: IXGOFFNUXCZZJI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.54, ALogP 3.72, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): COc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3nc(Cl)ccc23)c1
InChIKey: BJNDNICODBYMMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 450.92, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(S(C)(=O)=O)c3)c3ccc(Cl)nc32)cc1
InChIKey: LXWABPJZDSGODV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.99, ALogP 5.87, HBA 6, HBD 1, PSA 98.49, QED 0.35
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccccc21
InChIKey: CSVGVHNFFZWQJU-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity towards monoamine oxidase B activity was measured using a benzylamine assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 185.27, ALogP 2.24, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: DEUFHYFPEZZSNA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.48, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(-c4cc(C(F)(F)F)c[nH]4)c3)c3ccc(Cl)nc32)cc1
InChIKey: SYLSYPMVJUJYMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.97, ALogP 8.48, HBA 4, HBD 2, PSA 80.14, QED 0.21
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: KUFRQPKVAWMTJO-LMZWQJSESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: KNOVIPKRXOCVMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.61, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1N(CC2CO2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: SIVRWHNYRCMUQF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.55, ALogP 4.13, HBA 3, HBD 0, PSA 36.08, QED 0.73
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIKey: FCXWHPXCAHMELT-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.52, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VUPOTURDKDMIGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 428.34, ALogP 6.85, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.33, ALogP 1.43, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): O=C1N(CC(O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: RNBJHJNXUGOLGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.74, ALogP 3.01, HBA 6, HBD 2, PSA 68.28, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: QEDIKMQCSOVILD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 10575 nM (pChEMBL 4.980000019073486)
Descriptors: MW 453.46, ALogP 7.44, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(OC(F)(F)F)cc3)c3ccccc32)cc1
InChIKey: BGRNRDBRZYUNFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 3577 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.46, ALogP 7.32, HBA 4, HBD 1, PSA 60.69, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: HFUCMBMATFVNGH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.55, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: AYCGNXRJKLUATE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.79, ALogP 5.92, HBA 4, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): COc1ccc2c(c1)N(CC1CC1)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: VPULAKGHRZPYSW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCOc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3ccccc23)c1
InChIKey: QMJXTICCXJZIPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.52, ALogP 6.82, HBA 4, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(O)c3)c3ccccc32)cc1
InChIKey: LAEBQRJVYYFVCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.46, ALogP 6.12, HBA 4, HBD 2, PSA 71.69, QED 0.43
Compound (SMILES): COc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: GUMZENWKNYMHPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 370.54, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(OC)cc21
InChIKey: SAENFLUGFXJZCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.56, ALogP 4.76, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: KYUONBXQBMWVRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.38, ALogP 6.15, HBA 4, HBD 1, PSA 60.69, QED 0.42
Compound (SMILES): O=C(O)c1c(Oc2cccc(C(F)(F)F)c2)c2ccccc2n1-c1ccc(C(F)(F)F)cc1
InChIKey: NEXABUMCTWIWDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 465.35, ALogP 7.16, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(O)cc21
InChIKey: JMZGMPBGCNDQAB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 4.06, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: RBIGSFOWRDPPKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.51, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)c1cccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: UHDIRAQGMVYJEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 439.43, ALogP 7.26, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): CC(C)c1cccc(-n2c(C(=O)O)c(Oc3ccc(C(F)(F)F)cc3)c3ccccc32)c1
InChIKey: LLUMFTWRNPIZJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 439.43, ALogP 7.26, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: UDMXACKVXLMYLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)c1cccc(-n2c(C(=O)O)c(Oc3cccc(O)c3)c3ccccc32)c1
InChIKey: PGOMXFXBEQSPOD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 5.95, HBA 4, HBD 2, PSA 71.69, QED 0.44
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIKey: QVJDPQPQRZODAN-WCSIJFPASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.5, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: FHOFCCHFZZIEIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1cccc2c1C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: RINLMMHEMBDTAG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)cc1
InChIKey: AAMCSMBAZLAERM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 503.9, ALogP 7.97, HBA 4, HBD 1, PSA 60.69, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)cc32)cc1
InChIKey: FOQAEWTVZXSVMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 487.91, ALogP 8.09, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(F)(F)F)ccc21
InChIKey: ITHMFVZZJOFTDA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.51, ALogP 5.38, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(F)ccc21
InChIKey: NRNLUSZSMWQZFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 358.5, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)c1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3cc(Cl)ccc23)c1
InChIKey: JHBJSRHKGJUACC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.99, ALogP 8.2, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: MWZXMGZNQGCTTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 487.91, ALogP 8.09, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(C)C)ccc21
InChIKey: GNSAWYAGGAXSHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.65, ALogP 6.26, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: BRGXPHSPNFIBJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 382.59, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: VXKGWUYWBPEMJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 555.9, ALogP 9.11, HBA 3, HBD 1, PSA 51.46, QED 0.26