lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: RPIYHUIWRDPDMU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: JCEKIEMNLATOCB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(OC)cc3c2Cl)c1
InChIKey: VEDXLNFHAQEVMU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.76, ALogP 4.57, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: MOMSGXYFDHLLKW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc2ccc(-c3cncc(O)c3)c(Cl)c2c1
InChIKey: JDZSWHXANGNAGO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 7099 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Oc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: CFXIOEDBHCGEDY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2824 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: XHTUSXVMRHUIGE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 12286 nM (pChEMBL 4.909999847412109)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Oc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: LUGXRTWVGQQQDE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2426 nM (pChEMBL 5.619999885559082)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: MCOVGPFVWGBXTJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 319.79, ALogP 5.72, HBA 2, HBD 0, PSA 22.12, QED 0.47
Compound (SMILES): Oc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: CUWBTTOKHGCTNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 305.76, ALogP 5.41, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)o1
InChIKey: IFTJEQDLNUTVJK-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1
InChIKey: DSFLBGZXRVTGEA-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin) using PLSRTLpSVASLPGL as substrate after 85 mins by microplate reader analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.28, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1cc(-c2ccnc(CO)c2)c(-c2ccc(F)cc2)n1
InChIKey: HRZWHDGMDXCUTR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta (unknown origin) using PLSRTLpSVASLPGL as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.31, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1
InChIKey: UEPOHWWKVBWCFV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1 delta transfected in african green monkey cos7 cells after overnight incubation by whole cell assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.35, ALogP 3.01, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIKey: RDUXJEGWTNOYDA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1 delta transfected in african green monkey cos7 cells after overnight incubation by whole cell assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 324.36, ALogP 2.77, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cn1cc(-c2ccnc(C3COCCN3)c2)c(-c2ccc(F)cc2)n1
InChIKey: ZVSNVLKUNCNJEG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1 delta transfected in african green monkey cos7 cells after overnight incubation by whole cell assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.39, ALogP 2.95, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): c1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: ZFJFYIOSTLFWJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 258.39, ALogP 3.07, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: ABPMRHGOCCQDFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: XKJCYPAWMASKGX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccs3)CC2)c1Cl
InChIKey: BPQYPRDZEFGRKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: HDONYUOCHXODQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 302.44, ALogP 3.47, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: OCLCIUHCAHLFPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Fc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: WRHLCVDDLDKASN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: HRSTWOYEDHKWAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1Cl
InChIKey: JKFIWLJVMRKLFE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Oc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: UCIZFJJDTYKVFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccnc2)CC1
InChIKey: CNFWITKOFBJCHE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 297.4, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccnc3)CC2)c1Cl
InChIKey: QQOOJNNFPCENEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.24, ALogP 3.71, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: YPOPWNSAWBPGOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 346.47, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1Cl
InChIKey: OJVGHPDSXXGXQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.31, ALogP 5.47, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)o1)c1cccc(Cl)c1
InChIKey: YEUAIFBNTXGBJH-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 267.11, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CNC2)c1)c1c(Cl)cccc1Cl
InChIKey: MMBLAAATOOQWJF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 365.22, ALogP 2.8, HBA 4, HBD 3, PSA 83.12, QED 0.78
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1c(Cl)cccc1Cl
InChIKey: HIAACCFYGXUDKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 380.23, ALogP 3.76, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: SHWAYLFZFJFUFD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.21, ALogP 3.78, HBA 3, HBD 3, PSA 83.12, QED 0.78
Compound (SMILES): COC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: CORRJCPCJOZABB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.17, ALogP 3.82, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CN(C(=O)c1c(Cl)cccc1Cl)c1ccncc1
InChIKey: XIBGNXTUBIHGMF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 281.14, ALogP 3.67, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(NCc1ccncc1)c1c(Cl)cccc1Cl
InChIKey: AWGCPCAOWIBXFS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 281.14, ALogP 3.32, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Clc1cccc(Cl)c1-c1cnc(-c2ccncc2)[nH]1
InChIKey: FNFRIDLZKVKVCS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1-c1ncc(-c2ccncc2)[nH]1
InChIKey: RWGMSQLDRQDCDW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1-c1nnc(-c2ccncc2)[nH]1
InChIKey: USISZHIYHZLNDO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: LNYGUDBEQCHOAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 282.13, ALogP 3.22, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: DKNAYSZNMZIMIZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.17, ALogP 3.6, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: MDRFJXAFTSTIBC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 360.22, ALogP 3.01, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): O=C(Nc1ccnc(Nc2ccccc2)c1)c1c(Cl)cccc1Cl
InChIKey: DAPDNKHRFLGXBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 358.23, ALogP 5.38, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): O=C(Nc1ccnc(Nc2ccccn2)c1)c1c(Cl)cccc1Cl
InChIKey: LMPPRRPXJXLVSH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 359.22, ALogP 4.78, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(Cl)cccc1Cl
InChIKey: RCULCNISCKTARC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(Nc2cnccn2)c1)c1c(Cl)cccc1Cl
InChIKey: APYBKHALFMOUFU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cccc1Cl
InChIKey: OEJGMGIHVHSGAE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(Nc2cccnn2)c1)c1c(Cl)cccc1Cl
InChIKey: LKORSKLVAUIAOV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): CCn1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cn1
InChIKey: NNBFWXPAPFGQBS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.25, ALogP 4.6, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): O=C(Nc1ccnc2[nH]ccc12)c1c(Cl)cccc1Cl
InChIKey: HNOISKXHNUDQSG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccnc(O)c1)c1c(Cl)cccc1Cl
InChIKey: JVXCQSWKORAHLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: CEJFWHOOEUEYOE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.19, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: HKQHWWQCRDXFGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 352.22, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: PSZKDSGPGQKJNS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 366.25, ALogP 4.63, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(CC1CC1)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: VIVHTNRZLWBKBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 364.23, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1c(Cl)cccc1Cl
InChIKey: YJMGZFGQBBEAQT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.23, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(Cl)cccc1Cl
InChIKey: DKCKMGPXTTZSPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 378.26, ALogP 4.77, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1)c1ccccc1
InChIKey: WMLWTELMQOQBRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 386.24, ALogP 4.89, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(CO)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: XGIVGIUCVFRDPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 340.17, ALogP 2.57, HBA 4, HBD 3, PSA 91.32, QED 0.8
Compound (SMILES): NCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: QLAQQJRJBODGNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 339.18, ALogP 2.54, HBA 4, HBD 3, PSA 97.11, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1
InChIKey: PNWVOLKZHJEWQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 198.22, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccncc1
InChIKey: IPNZONAZPKLNST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1C(F)(F)F
InChIKey: DKDXAISROSUFCX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1ccncc1)c1c(F)cccc1Cl
InChIKey: JGWGGLCMZZXEKA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(Cl)c1C(=O)Nc1ccncc1
InChIKey: ORMKFXMRYRQMCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Nc1cccc(Cl)c1C(=O)Nc1ccncc1
InChIKey: QSHOMOXGYKOQQT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1c(Cl)cccc1C(F)(F)F
InChIKey: YCAYMNPIFLEWKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(Cl)c1Cl
InChIKey: ZDWCEBBUOBPDRY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Nc1cccc(C(=O)Nc2ccncc2)c1Cl
InChIKey: PZGBLDBRRUYJMK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccncc2)c1Cl
InChIKey: APPLHBUWQDBEOB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccncc1)c1cc(Cl)ccc1Cl
InChIKey: WNPUIQVGPIGVRE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: ISDOZWCUCHEDBY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccc(Cl)c(C(=O)Nc2ccncc2)c1
InChIKey: SKKHCEIWNZSALN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Cl)cc1Cl
InChIKey: CNUMGKSMDVCODH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: AKIIBRBDARELEE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Nc1ccc(C(=O)Nc2ccncc2)c(Cl)c1
InChIKey: STOCMIHPZDQGDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)c(Cl)c1
InChIKey: CQQCQYYCRVGPEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccncc1
InChIKey: QAVSNPROYYFVPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccncc1)c1c(Cl)cccc1Cl
InChIKey: JKLJZGVOXOPIEQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 303.17, ALogP 3.19, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Clc1cccc(Cl)c1CNc1ccncc1
InChIKey: UZNVJMPOZQEHDJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 253.13, ALogP 4, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2ccccc12
InChIKey: SDVCOWGIPMODEC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 305.38, ALogP 4.03, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ccccc12
InChIKey: BJGUNGDUBFAZJF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 325.8, ALogP 4.38, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2csc3ccccc23)CC1
InChIKey: IQRVICMQFUJBJE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.5, ALogP 4.62, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3csc4ccccc34)CC2)c1Cl
InChIKey: BLVKQYQCYGVTBD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.34, ALogP 5.53, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: KTLQFDSKYMSRAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 296.41, ALogP 3.41, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1Cl
InChIKey: OUFIPQCJZNQOMQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: PFALMGBZVKYODL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 31.5, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)c1Cl
InChIKey: SVSNQBMLUDOWHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor by radioligand binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 360.29, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
InChIKey: SLPPJSSITOXUMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 272.36, ALogP 1.47, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1
InChIKey: ZXMGQAIKNOIWHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC2CSSC2)cc1
InChIKey: RMHPJRSJTCFPLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 24880 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 1.25, HBA 6, HBD 1, PSA 86.46, QED 0.67
Compound (SMILES): O=C(OC1CSSC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: KUXGNMQNIKQVCF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 316.32, ALogP 2.42, HBA 8, HBD 0, PSA 112.58, QED 0.36
Compound (SMILES): O=C(OC1CSSC1)c1ccco1
InChIKey: AXISALDHMCHFNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 75410 nM (pChEMBL 4.119999885559082)
Descriptors: MW 216.28, ALogP 2.2, HBA 5, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): N#Cc1nc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc12
InChIKey: LFPJXKJDJBJLIR-PUNAIFCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 522.61, ALogP 3.17, HBA 7, HBD 3, PSA 118.71, QED 0.48
Compound (SMILES): CN1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XCUYKLZEIGGVOF-DVUDJPSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 515.65, ALogP 2.5, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): O=C(Cc1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NVBRNLISXDHYIA-CBDXKTNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 511.62, ALogP 3.23, HBA 6, HBD 3, PSA 94.92, QED 0.49
Compound (SMILES): O=C(CCc1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YVCWQBDLRHZINM-PSTIANMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 525.65, ALogP 3.62, HBA 6, HBD 3, PSA 94.92, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QCTQVJVRUFCWSJ-FAMAGXMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 554.65, ALogP 2.42, HBA 7, HBD 4, PSA 124.02, QED 0.37
Compound (SMILES): COc1c(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)nc(Cl)c2ccccc12
InChIKey: POSDXXHDYYVBFA-OZKNTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 562.07, ALogP 3.97, HBA 7, HBD 3, PSA 104.15, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1nc(Cl)c2ccccc2c1O
InChIKey: XUFUXQCDCPXCAO-GBZKITJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 548.04, ALogP 3.66, HBA 7, HBD 4, PSA 115.15, QED 0.37
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2c1O
InChIKey: ZPOAEHPRIWDCTN-STKWSZKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 513.59, ALogP 3.01, HBA 7, HBD 4, PSA 115.15, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2n1
InChIKey: QLMRVAXCWUYKMJ-RJUSJQNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.58, ALogP 2.7, HBA 7, HBD 3, PSA 107.81, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2c(Cl)n1
InChIKey: AVWCTYGZQSFPNB-XKXSCJQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 532.04, ALogP 3.96, HBA 6, HBD 3, PSA 94.92, QED 0.44
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc12
InChIKey: PMAXWGAUDDWHOX-UMRDZTPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.62, ALogP 3.61, HBA 6, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: PVDFWPDMZYPBMH-INIZCTEOSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.83, ALogP 3.5, HBA 4, HBD 4, PSA 115.31, QED 0.38
Compound (SMILES): CCN1C(=O)C(c2ccc(F)cc2)=C(c2ccc3c(c2)NC(=O)CO3)C1C
InChIKey: PORRNAABVGMIRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.39, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1C1CC1
InChIKey: OHUSXUGFNIRYCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.4, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1CCO
InChIKey: DUZYYZCQMINTFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 2.29, HBA 4, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KSSVQFNXQVUTNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.34, ALogP 2.59, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: QKZAWMWPTSDSCF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.33, ALogP 2.72, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: XWXVDWUFOLWWBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.78, ALogP 3.24, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)C(=O)NC2C)cc2c1OCC(=O)N2
InChIKey: DBJLPZIAKOMATO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-Testosterone from human AR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 2.89, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)OC3)cc2N1
InChIKey: GUKNLDXVUBZZLL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.3, ALogP 2.62, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C1COc2ccc(C3=C(c4ccc(F)cc4F)C(=O)OC3)cc2N1
InChIKey: YDHMBCOVDPWSQA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.29, ALogP 2.76, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1C1=C(c2ccc3c(c2)NC(=O)CO3)COC1=O
InChIKey: OGPDZTLPNGLBNC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.32, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: FZLMYAVKTHSKIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: FLUKKJOWQPEDIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 339.32, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1(F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: QHCUVUNJGMKZDL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.31, ALogP 3.31, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KJNMSNXRKPQPBK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1C
InChIKey: NZDONLCAMPFJHQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.37, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.9