lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC3)c(C#N)c(N)n2)cc1
InChIKey: QFKLCRZQRDGMPW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 10388.87 nM (pChEMBL 4.980000019073486)
Descriptors: MW 313.38, ALogP 2.48, HBA 5, HBD 1, PSA 96.84, QED 0.94
Compound (SMILES): CN(C)C[C@@H]1[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)C[C@@H]12
InChIKey: ABJPHNLQDJAIEG-QKDCVEJESA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 98485.09 nM (pChEMBL 4.010000228881836)
Descriptors: MW 329.38, ALogP 1.55, HBA 3, HBD 1, PSA 56.41, QED 0.93
Compound (SMILES): Nc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: OEOKDWVHWLHYAL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 64375.14 nM (pChEMBL 4.190000057220459)
Descriptors: MW 280.33, ALogP 2.2, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): Clc1cc(NCc2ccncc2)nc2[nH]ccc12
InChIKey: WGRAYPOKJRZBPR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18724.77 nM (pChEMBL 4.730000019073486)
Descriptors: MW 258.71, ALogP 3.22, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): NC(=O)c1cnc2n1CCN(C(=O)c1ccc(Cn3cccc3)cc1)C2
InChIKey: KXJVMTWGOVZFJW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22658.48 nM (pChEMBL 4.639999866485596)
Descriptors: MW 349.39, ALogP 1.49, HBA 5, HBD 1, PSA 86.15, QED 0.77
Compound (SMILES): CN1CCCN(C[C@@H]2CN(c3nc(C(N)=O)cs3)C[C@@H]2CO)CC1
InChIKey: LYKPTDLGKYZOQH-CHWSQXEVSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.49, ALogP -0.08, HBA 7, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cn1c(Cn2ncc(N3CCCCC3)cc2=O)nc2ccccc21
InChIKey: WWWXHNAXSONGMP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.17, HBA 6, HBD 0, PSA 55.95, QED 0.74
Compound (SMILES): N#Cc1cccc(N2CCCC(CO)(CCOc3ccccc3)C2)n1
InChIKey: UWZVEBZJTPVGJM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 34552.53 nM (pChEMBL 4.460000038146973)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 69.38, QED 0.88
Compound (SMILES): COc1nccnc1N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
InChIKey: HENLMJKYMISSBF-KGLIPLIRSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.44, ALogP 0.78, HBA 7, HBD 1, PSA 70.95, QED 0.82
Compound (SMILES): Cc1nc(CCC(=O)N2Cc3cnc(-c4ccccc4)nc3C2)n[nH]1
InChIKey: LPZUSYMDPZRMJQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.38, ALogP 2.05, HBA 5, HBD 1, PSA 87.66, QED 0.79
Compound (SMILES): CC(C)c1cc(N2CCC(C(C)N3CCCC3)CC2)n2nccc2n1
InChIKey: OLFHRBPOILMWGG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34327.32 nM (pChEMBL 4.460000038146973)
Descriptors: MW 341.5, ALogP 3.55, HBA 5, HBD 0, PSA 36.67, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(Cc3cccc(CCN)c3)CC2=O)c1
InChIKey: ZKBLDKRFSJCRMR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28165.35 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.44, ALogP 2.05, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(Cl)c2O1
InChIKey: XGSQDPSCMLMJTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 48119.93 nM (pChEMBL 4.320000171661377)
Descriptors: MW 360.85, ALogP 2.02, HBA 6, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CCN(Cc1ccc2cccc(O)c2n1)CC1CCCO1
InChIKey: KULYFECDHLWZSC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18555.56 nM (pChEMBL 4.730000019073486)
Descriptors: MW 286.38, ALogP 2.94, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): COCCc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: USOGSRSFKQYAPY-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.39, ALogP 2.28, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): CN1CCN(Cc2nnc(C3CCN(C(CO)CO)CC3)n2C)CC1
InChIKey: BNFYQFBQYCQOFY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15786.66 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP -0.9, HBA 8, HBD 2, PSA 80.89, QED 0.69
Compound (SMILES): O=C1CN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)CCN1
InChIKey: MFQLHOWYZGAGKX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19526.02 nM (pChEMBL 4.710000038146973)
Descriptors: MW 355.78, ALogP 2.72, HBA 4, HBD 1, PSA 75.44, QED 0.77
Compound (SMILES): CCCOc1ccc(Cl)cc1CNc1ncnc2oc(C)nc12
InChIKey: CRIJVTQXERTGRG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 19846.98 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.79, ALogP 3.98, HBA 6, HBD 1, PSA 73.07, QED 0.74
Compound (SMILES): COc1ccc(CCN)cc1-c1ccc(C(N)=O)cc1
InChIKey: YFTYQNYXSANOHP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27971.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.33, ALogP 1.96, HBA 3, HBD 2, PSA 78.34, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC3)c(C#N)c(N)n2)cc1
InChIKey: QFKLCRZQRDGMPW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 11491.75 nM (pChEMBL 4.940000057220459)
Descriptors: MW 313.38, ALogP 2.48, HBA 5, HBD 1, PSA 96.84, QED 0.94
Compound (SMILES): CN(C)C[C@@H]1[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)C[C@@H]12
InChIKey: ABJPHNLQDJAIEG-QKDCVEJESA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 1.55, HBA 3, HBD 1, PSA 56.41, QED 0.93
Compound (SMILES): Nc1cc(-c2nccnc2N2CCCC2)c2cc[nH]c2n1
InChIKey: OEOKDWVHWLHYAL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 75293.16 nM (pChEMBL 4.119999885559082)
Descriptors: MW 280.33, ALogP 2.2, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): Clc1cc(NCc2ccncc2)nc2[nH]ccc12
InChIKey: WGRAYPOKJRZBPR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17414.76 nM (pChEMBL 4.760000228881836)
Descriptors: MW 258.71, ALogP 3.22, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): NC(=O)c1cnc2n1CCN(C(=O)c1ccc(Cn3cccc3)cc1)C2
InChIKey: KXJVMTWGOVZFJW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17291.42 nM (pChEMBL 4.760000228881836)
Descriptors: MW 349.39, ALogP 1.49, HBA 5, HBD 1, PSA 86.15, QED 0.77
Compound (SMILES): N#Cc1cccc(N2CCCC(CO)(CCOc3ccccc3)C2)n1
InChIKey: UWZVEBZJTPVGJM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 6667.15 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 69.38, QED 0.88
Compound (SMILES): CC(C)c1cc(N2CCC(C(C)N3CCCC3)CC2)n2nccc2n1
InChIKey: OLFHRBPOILMWGG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31401.17 nM (pChEMBL 4.5)
Descriptors: MW 341.5, ALogP 3.55, HBA 5, HBD 0, PSA 36.67, QED 0.85
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(Cl)c2O1
InChIKey: XGSQDPSCMLMJTN-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.85, ALogP 2.02, HBA 6, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): COCCc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: USOGSRSFKQYAPY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5618.2 nM (pChEMBL 5.25)
Descriptors: MW 346.39, ALogP 2.28, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): CCN(Cc1ccc2cccc(O)c2n1)CC1CCCO1
InChIKey: KULYFECDHLWZSC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12281.93 nM (pChEMBL 4.909999847412109)
Descriptors: MW 286.38, ALogP 2.94, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(Cl)c2O1
InChIKey: XGSQDPSCMLMJTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21036.14 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.85, ALogP 2.02, HBA 6, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(Cl)c2O1
InChIKey: XGSQDPSCMLMJTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 22277.89 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.85, ALogP 2.02, HBA 6, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc(-c3ccccc3)co2)C1=O
InChIKey: XIKMPKGGRDSJHJ-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.48, ALogP 5.52, HBA 5, HBD 0, PSA 72.64, QED 0.4
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2ncc(-c3ccccc3)o2)C1=O
InChIKey: VOUBUCVWQCWFES-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.48, ALogP 5.52, HBA 5, HBD 0, PSA 72.64, QED 0.4
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2ncc(Cc3ccccc3)o2)C1=O
InChIKey: VNBWSDVLCKUUIF-PIIWDFAUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.51, ALogP 5.44, HBA 5, HBD 0, PSA 72.64, QED 0.37
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2ncc(-c3ccccc3)[nH]2)C1=O
InChIKey: JNHLYPWCTQUAEJ-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.5, ALogP 5.25, HBA 4, HBD 1, PSA 75.29, QED 0.45
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2ncc(Cc3ccccc3)[nH]2)C1=O
InChIKey: FECPGTWXDAVBIN-PIIWDFAUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.53, ALogP 5.18, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-c2cnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)[nH]2)c1
InChIKey: MVLHHDVFIYJLST-SONOPUAISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.55, ALogP 5.27, HBA 6, HBD 1, PSA 93.75, QED 0.36
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccccc3)[nH]2)C1=O
InChIKey: GGEOOLNQFACQJC-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 438.49, ALogP 4.65, HBA 5, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(Cc3ccccc3)[nH]2)C1=O
InChIKey: GGIGOIXPPHMLRN-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 452.51, ALogP 4.57, HBA 5, HBD 1, PSA 88.18, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccc(Cl)c(Cl)c3)[nH]2)C1=O
InChIKey: YULBWBSZJSHFEA-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 507.38, ALogP 5.96, HBA 5, HBD 1, PSA 88.18, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)[nH]2)c1
InChIKey: TZSVEJFGVLNQJA-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.54, ALogP 4.67, HBA 7, HBD 1, PSA 106.64, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccccc3)o2)C1=O
InChIKey: SFQXVSRBIUJAJH-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.47, ALogP 4.91, HBA 6, HBD 0, PSA 85.53, QED 0.42
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(Cc3ccccc3)o2)C1=O
InChIKey: LJZAZYIGDZZWHV-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.5, ALogP 4.84, HBA 6, HBD 0, PSA 85.53, QED 0.4
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
InChIKey: NVXYXJJXVNHKTF-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.36, ALogP 6.22, HBA 6, HBD 0, PSA 85.53, QED 0.31
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3cc(F)cc(F)c3)o2)C1=O
InChIKey: ROSQRLJLRJDAJI-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.45, ALogP 5.19, HBA 6, HBD 0, PSA 85.53, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccncc3)o2)C1=O
InChIKey: NOFFWHGVONJNRL-CRICUBBOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.46, ALogP 4.31, HBA 7, HBD 0, PSA 98.42, QED 0.44
Compound (SMILES): COc1cc(OC)nc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)n1
InChIKey: CFIHSPAQHPEYTI-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.5, ALogP 3.72, HBA 10, HBD 0, PSA 129.77, QED 0.35
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(CC3CC3)o2)C1=O
InChIKey: KNZGTCDSRPFFDS-VOIUYBSRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.47, ALogP 4.2, HBA 6, HBD 0, PSA 85.53, QED 0.57
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cc2ccccc2nc1Oc1ccccc1
InChIKey: YZFFSSSXLLCPIH-WYMPLXKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 430.42, ALogP 3.59, HBA 8, HBD 1, PSA 124.54, QED 0.27
Compound (SMILES): Cc1ccc(Oc2nc3ccccc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: RWPGVTRJOVHHSX-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 23130 nM (pChEMBL 4.639999866485596)
Descriptors: MW 444.45, ALogP 3.9, HBA 8, HBD 1, PSA 124.54, QED 0.26
Compound (SMILES): COc1ccc(Oc2nc3ccccc3cc2/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: YGEZJZFYZRLJBC-BRJLIKDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.45, ALogP 3.6, HBA 9, HBD 1, PSA 133.77, QED 0.24
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cc2ccccc2nc1Oc1ccc(F)cc1
InChIKey: XRPQDUHGTQIOEO-OPEKNORGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by time-resolved fluorometry
Measurement: IC50 = 21020 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.41, ALogP 3.73, HBA 8, HBD 1, PSA 124.54, QED 0.26
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(Oc4ccc(C(=O)O)cc4)CC3)nc(C(F)(F)F)n2)cc1
InChIKey: IDTWSSBZIUJNES-DEOSSOPVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 594.59, ALogP 4.05, HBA 8, HBD 2, PSA 131.68, QED 0.38
Compound (SMILES): COc1cc(C2CCN(c3cc(N4CC[C@H]4C(=O)NCCc4ccc(C#N)cc4)nc(C(F)(F)F)n3)CC2)ccc1C(=O)O
InChIKey: WIAGWRWRFOVUSG-DEOSSOPVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 608.62, ALogP 4.4, HBA 8, HBD 2, PSA 131.68, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: RWBUBYJGANUQFM-SANMLTNESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.56, ALogP 5.34, HBA 6, HBD 2, PSA 119.21, QED 0.29
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4)n3)s2)cc1
InChIKey: BCMDTOXGFFLULX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 3, PSA 100.71, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2ccccc2F)sc1Nc1cccc(CN2CCOCC2)n1
InChIKey: VWZIWKHACUENGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.49, ALogP 3.62, HBA 6, HBD 2, PSA 80.48, QED 0.65
Compound (SMILES): Cc1cccc(Nc2sc(-c3ccc(C(F)(F)F)cc3)cc2C(N)=O)n1
InChIKey: QEKRWXNCLYLCFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.39, ALogP 4.98, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): Cc1cccc(Nc2sc(-c3cccc(C(F)(F)F)c3)cc2C(N)=O)n1
InChIKey: LINDYQCNJFSPNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.39, ALogP 4.98, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): Cc1cccc(Nc2sc(-c3cccc(Cl)c3)cc2C(N)=O)n1
InChIKey: JKTSJFULSAPROF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.84, ALogP 4.61, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1cccc(Nc2sc(-c3ccccc3Cl)cc2C(N)=O)n1
InChIKey: WHFCMMSQBVBJNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 343.84, ALogP 4.61, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1cccc(Nc2sc(-c3cccc(F)c3F)cc2C(N)=O)n1
InChIKey: TZVGQLGCOMURSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.37, ALogP 4.24, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1cccc(Nc2sc(-c3ccc(F)cc3F)cc2C(N)=O)n1
InChIKey: AGPCFCFLRORQFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 345.37, ALogP 4.24, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1cccc(Nc2sc(-c3ccc(F)cc3)cc2C(N)=O)n1
InChIKey: ACAOHWOPNZHWAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.38, ALogP 4.1, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cccc(Nc2sc(-c3cccc(F)c3)cc2C(N)=O)n1
InChIKey: SEJJQNQCXGAZTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 327.38, ALogP 4.1, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cccc(Nc2sc(-c3ccccc3F)cc2C(N)=O)n1
InChIKey: LVLRUUAOYVXFQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.38, ALogP 4.1, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1cccc(C(F)(F)F)n1
InChIKey: KRUHDWCIWRXWRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.36, ALogP 4.67, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2sc(-c3ccccc3)cc2C(N)=O)nc1
InChIKey: ALQAFKSRAQPQEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.46, ALogP 3.06, HBA 6, HBD 2, PSA 102.15, QED 0.72
Compound (SMILES): Cc1ccc(Nc2sc(-c3ccccc3)cc2C(N)=O)nc1
InChIKey: GYDCIXOMZASZCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 309.39, ALogP 3.96, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1cc(F)ccn1
InChIKey: BMKQUIYXVMJNGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.36, ALogP 3.79, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccc(F)cn1
InChIKey: UHRZCQNOYZSYSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.36, ALogP 3.79, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2sc(-c3ccccc3)cc2C(N)=O)nc1
InChIKey: LNKJVBPMSIWNLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.38, ALogP 3.52, HBA 5, HBD 2, PSA 91.8, QED 0.77
Compound (SMILES): Cc1ccnc(Nc2sc(-c3ccccc3)cc2C(N)=O)c1
InChIKey: VTXTZOSQVPMRAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.39, ALogP 3.96, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cccc(Nc2sc(-c3ccccc3)cc2C(N)=O)n1
InChIKey: KFKOZYNYWLCLCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.39, ALogP 3.96, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccncc1
InChIKey: DVXWZGCFMXPDSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 295.37, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1cccnc1
InChIKey: BNDJKXPGRLDHFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 295.37, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccccc1
InChIKey: IOQOXJYPPSTVRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.26, HBA 3, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1Nc1ccccn1
InChIKey: VCCDHNSFGNKDHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.37, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): CC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIKey: HRQQSHKLURUDMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 491.56, ALogP 4.45, HBA 7, HBD 4, PSA 117.7, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OCCO)cc1
InChIKey: IPQPODBMVAWBNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.02, ALogP 5.04, HBA 9, HBD 2, PSA 117.94, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIKey: PQSBBFMDPXAVHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 493.02, ALogP 5.63, HBA 8, HBD 2, PSA 117.58, QED 0.26
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccccc1
InChIKey: IJUMECKSYHOQFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.96, ALogP 5.67, HBA 7, HBD 1, PSA 88.48, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(O)cc1
InChIKey: RXRFHSOBEHUUPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.96, ALogP 5.37, HBA 8, HBD 2, PSA 108.71, QED 0.31
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: HEXUMOHREKBWGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 519.96, ALogP 6.57, HBA 8, HBD 1, PSA 97.71, QED 0.23
Compound (SMILES): CN(C)c1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIKey: HORMQBXNHJVFSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 479.03, ALogP 5.73, HBA 8, HBD 1, PSA 91.72, QED 0.28
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: ULSUMBCZQFKJEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.97, ALogP 5.4, HBA 9, HBD 1, PSA 106.94, QED 0.3
Compound (SMILES): N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: GBVJIWBACYXUBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.91, ALogP 4.93, HBA 9, HBD 1, PSA 120.08, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(SCc2coc(-c3ccc(F)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: QUOSSFQIJVMBQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.45, ALogP 4.41, HBA 9, HBD 1, PSA 120.08, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2coc(-c3cccc(F)c3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: GXMONYINFPHCOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.45, ALogP 4.41, HBA 9, HBD 1, PSA 120.08, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(F)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: WOJVFPLESPBWFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 463.52, ALogP 4.88, HBA 9, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3cccc(F)c3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: PJBPVCWQYMTLMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.52, ALogP 4.88, HBA 9, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1
InChIKey: QDTBMOAPCLYBMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 459.56, ALogP 5.05, HBA 9, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1
InChIKey: XUZIGYKESUMBEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475.56, ALogP 4.75, HBA 10, HBD 1, PSA 116.17, QED 0.31
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc4c(c3)OCO4)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: HOUBCWAHGZVHCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.54, ALogP 4.47, HBA 11, HBD 1, PSA 125.4, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Br)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: OONFVULEGKOWQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 524.43, ALogP 5.5, HBA 9, HBD 1, PSA 106.94, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(I)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: JUYJYMJIYNUBGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 571.43, ALogP 5.35, HBA 9, HBD 1, PSA 106.94, QED 0.19
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3cccc(Cl)c3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: MFWOZRUYVVTNAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.97, ALogP 5.4, HBA 9, HBD 1, PSA 106.94, QED 0.3
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccccc3Cl)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: LCLVYMVXYKMJJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.97, ALogP 5.4, HBA 9, HBD 1, PSA 106.94, QED 0.3
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: NTIBITIOFNVHHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.52, ALogP 4.88, HBA 9, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: ZQBIHEDZEQXQCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.53, ALogP 5.76, HBA 9, HBD 1, PSA 106.94, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc([N+](=O)[O-])cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: QPOVLBGWODYSTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.53, ALogP 4.65, HBA 11, HBD 1, PSA 150.08, QED 0.17
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: FHXGXMGJPBFGAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 445.53, ALogP 4.74, HBA 9, HBD 1, PSA 106.94, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(C3CCCCC3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: DYEWNRPHBXNQBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.58, ALogP 5.12, HBA 9, HBD 1, PSA 106.94, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(N3CCOCC3)n2)nc1-c1ccc2c(c1)OCO2
InChIKey: YECDAMHUKHGDJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by radioligand addition measured after 90 mins by beta scintillation counting analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 454.54, ALogP 2.91, HBA 11, HBD 1, PSA 119.41, QED 0.46
Compound (SMILES): N#Cc1c(N)nc(SCc2cscn2)nc1-c1ccc2c(c1)OCO2
InChIKey: FCTUVTSRQRFZMT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from human adenosine A2B receptor expressed in CHO cell membranes after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.43, ALogP 3.07, HBA 9, HBD 1, PSA 106.94, QED 0.55
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(OC3CCCCC3)cc2)nn1C
InChIKey: LRXMTNCXDHTHJA-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.78, ALogP 7.34, HBA 7, HBD 1, PSA 77.85, QED 0.18
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C
InChIKey: RBQFJWHBUCVSCF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 570.73, ALogP 7.42, HBA 7, HBD 1, PSA 77.85, QED 0.14
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccccn3)cc2)nn1C
InChIKey: UOVGHVMYINGCLQ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 571.72, ALogP 6.82, HBA 8, HBD 1, PSA 90.74, QED 0.15
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(OC)cc3)cc2)nn1C
InChIKey: ODBBTWRXKRXMQW-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 600.76, ALogP 7.43, HBA 8, HBD 1, PSA 87.08, QED 0.13
Compound (SMILES): CC1CN1S(=O)(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIKey: BOOUZFJYELIOBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.45, ALogP 1.43, HBA 5, HBD 0, PSA 75.92, QED 0.74
Compound (SMILES): O=C(NC1(c2ccccn2)CCC1)C1=NN(c2c[n+]([O-])ccn2)C2C1C[C@@H]1C[C@H]21
InChIKey: WPKJEYWYQDLZOQ-NRUSHDPLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]Win55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.45, ALogP 1.51, HBA 6, HBD 1, PSA 97.42, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WWVQOPCDGDSZNA-GFCCVEGCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 382.39, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CCN3CCOCC3)c12
InChIKey: CPTXZVAIZCMESQ-HGMMTPDKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 3.32, HBA 6, HBD 1, PSA 68.62, QED 0.75