lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: HDONYUOCHXODQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.31, ALogP 5.47, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)o1
InChIKey: JPTNODCPLWXJQG-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.14, ALogP 4.25, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(F)c2)o1
InChIKey: XFTFESMGIFGXLA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 230.24, ALogP 3.62, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)o1
InChIKey: IUKJQYVYFNDCCV-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 309.13, ALogP 4.39, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)o1
InChIKey: NNFNDYVQCBHELZ-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 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 280.24, ALogP 4.5, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)o1
InChIKey: FZVPAJYVSOETRP-VMPITWQZSA-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 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 280.24, ALogP 4.5, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)o1
InChIKey: NPNZPXPMIDOIDD-BQYQJAHWSA-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 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)o1)c1cccc(Cl)c1
InChIKey: YEUAIFBNTXGBJH-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 267.11, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)c1cccc(Cl)c1
InChIKey: SERRDYJNYCFWSS-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 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 311.56, ALogP 4.59, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)c1ccc(F)cc1
InChIKey: SAMSTUSVIMIKDZ-FNORWQNLSA-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 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 295.11, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccco1
InChIKey: DSWLLQZGSLGKPU-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 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 232.67, ALogP 3.83, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccco2)c1
InChIKey: AFCJXGJLLQVESI-BQYQJAHWSA-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 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 228.25, ALogP 3.18, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CNC2)c1)c1c(Cl)cccc1Cl
InChIKey: MMBLAAATOOQWJF-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 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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 282.13, ALogP 3.22, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CNc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: IAXCYABTSAPPTJ-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 296.16, ALogP 3.68, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: DKNAYSZNMZIMIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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: 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 360.22, 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: 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 = 140 nM (pChEMBL 6.849999904632568)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: 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 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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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: 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 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: 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 = 94 nM (pChEMBL 7.03000020980835)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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: 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 = 240 nM (pChEMBL 6.619999885559082)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 250 nM (pChEMBL 6.599999904632568)
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: 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 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: 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 = 3100 nM (pChEMBL 5.510000228881836)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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: 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 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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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): O=C(Nc1ccncc1)c1c(Cl)cccc1C(F)(F)F
InChIKey: YCAYMNPIFLEWKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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: 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): Nc1cccc(C(=O)Nc2ccncc2)c1Cl
InChIKey: PZGBLDBRRUYJMK-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): COc1cccc(C(=O)Nc2ccncc2)c1Cl
InChIKey: APPLHBUWQDBEOB-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)c1cc(Cl)ccc1Cl
InChIKey: WNPUIQVGPIGVRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: 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): Nc1ccc(C(=O)Nc2ccncc2)c(Cl)c1
InChIKey: STOCMIHPZDQGDB-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 = 380 nM (pChEMBL 6.420000076293945)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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: 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 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: 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 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(CO)c3)C(N)=C2C#N)CO1
InChIKey: UGGWSIBRFDZQRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.36, ALogP 1.78, HBA 6, HBD 2, PSA 94.87, QED 0.87
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3C(F)(F)F)C(N)=C2C#N)CO1
InChIKey: FGYCNJNCNSXFNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.33, ALogP 3.31, HBA 5, HBD 1, PSA 74.64, QED 0.84
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(C(F)(F)F)c3)C(N)=C2C#N)CO1
InChIKey: BYBKVJYCDICYOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.33, ALogP 3.31, HBA 5, HBD 1, PSA 74.64, QED 0.84
Compound (SMILES): CCOc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: OUQRXDHGEHVSOH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 2.69, HBA 6, HBD 1, PSA 83.87, QED 0.92
Compound (SMILES): CCOc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: KEUJDXPLRSYEDF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 324.38, ALogP 2.69, HBA 6, HBD 1, PSA 83.87, QED 0.92
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)N=C2COCC=C21
InChIKey: LPOXYZFZFMIAMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 252.28, ALogP 1.51, HBA 5, HBD 1, PSA 74.64, QED 0.82
Compound (SMILES): COC(=O)c1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: YTFKSIHKRPBTRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.37, ALogP 2.08, HBA 7, HBD 1, PSA 100.94, QED 0.83
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)N=C2CCCC=C21
InChIKey: BOVWXAQWUPQKCW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 250.31, ALogP 2.67, HBA 4, HBD 1, PSA 65.41, QED 0.83
Compound (SMILES): CC(C)c1ccccc1N1N=C2CSCC=C2C(C#N)=C1N
InChIKey: CNFJZIFONKMDGO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.43, ALogP 3.35, HBA 5, HBD 1, PSA 65.41, QED 0.91
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)N=C2CSCC=C21
InChIKey: MVIBGKNFASUYSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.34, ALogP 2.37, HBA 5, HBD 1, PSA 65.41, QED 0.86
Compound (SMILES): N#CC1=C(N)N(c2ccccc2F)N=C2CSCC=C21
InChIKey: SAODNFAMVAEAGS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 286.34, ALogP 2.37, HBA 5, HBD 1, PSA 65.41, QED 0.86
Compound (SMILES): COc1ccc(N2N=C3CSCC=C3C(C#N)=C2N)cc1
InChIKey: DWVQKFPAFJRZDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.37, ALogP 2.24, HBA 6, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)N=C2CSCC=C21
InChIKey: KUGRAPMKUSFBCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.35, ALogP 2.23, HBA 5, HBD 1, PSA 65.41, QED 0.85
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3N3CCOCC3)C(N)=C2C#N)CO1
InChIKey: AFXRKGKUGVIWPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.44, ALogP 2.13, HBA 7, HBD 1, PSA 87.11, QED 0.86
Compound (SMILES): CC(C)c1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: UIUSEDFQGMZRLK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.41, ALogP 3.42, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCCCc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: OZZXLKDTNDIMPE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.44, ALogP 3.63, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCCCc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: WNNCIIKGQKJHGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.44, ALogP 3.63, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(F)cc3)C(N)=C2C#N)CO1
InChIKey: OWMKHCLWWXZHSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.32, ALogP 2.43, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3F)C(N)=C2C#N)CO1
InChIKey: JCNUINRROAGSQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.32, ALogP 2.43, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(F)c3)C(N)=C2C#N)CO1
InChIKey: YIUWJAOUWDRGEU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.32, ALogP 2.43, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(CCO)cc3)C(N)=C2C#N)CO1
InChIKey: YMDRBRIDRWTTIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.38, ALogP 1.83, HBA 6, HBD 2, PSA 94.87, QED 0.88
Compound (SMILES): COc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: SMJDNUQRYGOKHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.36, ALogP 2.3, HBA 6, HBD 1, PSA 83.87, QED 0.91
Compound (SMILES): COc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: JVJCWCUWWXUARV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.36, ALogP 2.3, HBA 6, HBD 1, PSA 83.87, QED 0.91
Compound (SMILES): COc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: ATRISOSFVBFULC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.36, ALogP 2.3, HBA 6, HBD 1, PSA 83.87, QED 0.91
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(Oc4ccccc4)cc3)C(N)=C2C#N)CO1
InChIKey: CSWZWUWIDOQTNI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 83.87, QED 0.88
Compound (SMILES): Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: PZTLPSIAOKVRCY-AOXFQCSPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.67, ALogP 3.84, HBA 5, HBD 2, PSA 77.57, QED 0.59
Compound (SMILES): O=C(OC1CSSC1)c1ccccc1I
InChIKey: VAEKBOOMDNCJQV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 48180 nM (pChEMBL 4.320000171661377)
Descriptors: MW 352.22, ALogP 3.21, HBA 4, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(OC1CSSC1)c1cc(Br)ccc1Br
InChIKey: MASNRBPOSRNPNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 25620 nM (pChEMBL 4.590000152587891)
Descriptors: MW 384.11, ALogP 4.13, HBA 4, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC2CSSC2)cc1
InChIKey: RMHPJRSJTCFPLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 40670 nM (pChEMBL 4.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 27280 nM (pChEMBL 4.559999942779541)
Descriptors: MW 316.32, ALogP 2.42, HBA 8, HBD 0, PSA 112.58, QED 0.36
Compound (SMILES): O=C(OC1CSSC1)c1ccoc1
InChIKey: FOTUVNAWCTXBDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 21450 nM (pChEMBL 4.670000076293945)
Descriptors: MW 216.28, ALogP 2.2, HBA 5, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C(OC1CSSC1)c1ccco1
InChIKey: AXISALDHMCHFNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 2.2, HBA 5, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C(OC1CSSC1)c1ccc(Br)cc1
InChIKey: HPRRQXUOHKBIAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.22, ALogP 3.37, HBA 4, HBD 0, PSA 26.3, QED 0.62
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 10.1 nM (pChEMBL 8)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.62, ALogP 3.61, HBA 6, HBD 3, PSA 94.92, QED 0.5