lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OC)ccc1-2
InChIKey: JZWDIKXEEAIKSF-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.44, ALogP 3.37, HBA 5, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): C=CCn1c(SCCCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: QPMLYPXHSWZKFJ-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.58, ALogP 5.75, HBA 4, HBD 0, PSA 34.89, QED 0.27
Compound (SMILES): C=CCn1c(SCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: KSEGLGJSSBNJML-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.6, ALogP 6.15, HBA 4, HBD 0, PSA 34.89, QED 0.28
Compound (SMILES): C=CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: QKANIKDMGKRHLS-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.5, ALogP 4.58, HBA 4, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation proximity assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1noc2c1CCC2
InChIKey: WUOPUOJVNJIUCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 278.69, ALogP 2.77, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1noc2c1CCC2
InChIKey: YEYBSOOLSUEJAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 262.7, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c3c2CCCC3)n1
InChIKey: SZUBXJLWPFYTPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 270.34, ALogP 2.25, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2c3c(nn2C)CCCC3)n1
InChIKey: MUPBNGHEMAZLKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 2.25, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c3ccccc23)n1
InChIKey: MPJZDTPSAURLQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.53, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccccc3)n(C)n2)n1
InChIKey: UBJXTDHRKPNRTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 292.34, ALogP 3.04, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccccc3)c2C)n1
InChIKey: PDUYPEOJRTWPFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 306.37, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)n1
InChIKey: JYCCCXGEVUVDRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 324.36, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)cc3)c2C)n1
InChIKey: CQAQIYJSTCGVQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 340.81, ALogP 4, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3cccc(Cl)c3)c2C)n1
InChIKey: VXQCREDNVDGOFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.81, ALogP 4, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)c(F)c3)c2C)n1
InChIKey: ASDDLGURTBAWBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 342.35, ALogP 3.63, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3F)c2C)n1
InChIKey: NUFYVALTQZQIIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 342.35, ALogP 3.63, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3cc(F)cc(F)c3)c2C)n1
InChIKey: ILTSQERZQBXLER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 342.35, ALogP 3.63, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)c(Cl)c3)c2C)n1
InChIKey: OXZCQZUVAOSDAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 375.26, ALogP 4.66, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1
InChIKey: GBQMBYCOMUWBGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 320.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2C)n1
InChIKey: LQCNJGKMVNOKBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.37, ALogP 4.37, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1
InChIKey: OFGGBOSTUUGJKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.4, ALogP 3.36, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(N(C)C)cc3)c2C)n1
InChIKey: JIKNBXAFNJCOIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.44, ALogP 3.42, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(-c3ccncc3)c2C)n1
InChIKey: SHFFOVLMRJGETL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 307.36, ALogP 2.75, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(C3CCCCC3)c2C)n1
InChIKey: BWRXTGUNILQFCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.42, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(OC3CCCCC3)c2C)n1
InChIKey: FHRVZARNBUQTON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.42, ALogP 3.4, HBA 5, HBD 1, PSA 69.04, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(OCC3CCCCC3)c2C)n1
InChIKey: HJUYEZVNLJFONQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.44, ALogP 3.64, HBA 5, HBD 1, PSA 69.04, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2nn(C)c(OCc3ccc(F)cc3)c2C)n1
InChIKey: CUGGYDKITJBIPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.39, ALogP 3.4, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)nc1
InChIKey: VOZTVDTYJWDULD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 324.36, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)c1
InChIKey: ZKBYMWFMQLKNTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.36, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1ccccc1
InChIKey: PBXIYIWTEAXGJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.49, ALogP 5.08, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(-c3ccccc3)sc(-c3ccccc3)c21
InChIKey: VBBVJRFSBABAGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.59, ALogP 6.74, HBA 4, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): COc1cc(C)c(Nc2nc(Cl)cn([C@@H](COCCF)C3CC3)c2=O)cc1C
InChIKey: KCTCWMYRRDHZRX-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 409.89, ALogP 4.2, HBA 6, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): COc1cc(Cl)c(Nc2nc(Cl)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1
InChIKey: HGNBUXLNSJDWQM-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.73, ALogP 4.89, HBA 6, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): COc1cc(Cl)c(Nc2nc(Br)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1
InChIKey: ATTHUJRLLSVDIF-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 495.18, ALogP 5, HBA 6, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): COc1cc(Cl)c(Nc2nc(C#N)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1
InChIKey: QCWHIGGQCRDNIC-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.29, ALogP 4.11, HBA 7, HBD 1, PSA 89.17, QED 0.59
Compound (SMILES): COc1nc(Cl)nc(C)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O
InChIKey: HIWAWLWAEFNYKU-NSHDSACASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.28, ALogP 3.34, HBA 8, HBD 1, PSA 91.16, QED 0.48
Compound (SMILES): COc1nc(Cl)nc(C)c1Nc1nc(Br)cn([C@@H](COCCF)C2CC2)c1=O
InChIKey: TZLPACCLUOKXCP-NSHDSACASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.73, ALogP 3.45, HBA 8, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O
InChIKey: MSXQPFBFHYBPFZ-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.29, ALogP 4.41, HBA 6, HBD 1, PSA 79.94, QED 0.63
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O
InChIKey: ZPJXPZQIYMLMFF-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.87, ALogP 4.07, HBA 6, HBD 1, PSA 79.94, QED 0.67
Compound (SMILES): N#Cc1cc(Cl)c(Nc2nc(Cl)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1
InChIKey: WVKMFWCCAONFLF-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.71, ALogP 4.76, HBA 6, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): COc1cc(Cl)c2c(c1)CCN2c1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O
InChIKey: ZTEOHORONXXAMF-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.32, ALogP 4.19, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): N#Cc1cc(F)c(Nc2nc(Cl)cn([C@@H](COCCF)C3CC3)c2=O)cc1F
InChIKey: XCSQOVYCOUHVDR-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.8, ALogP 3.73, HBA 6, HBD 1, PSA 79.94, QED 0.67
Compound (SMILES): COc1cc(C)c(Nc2nc(Cl)cn([C@@H](CF)C3CC3)c2=O)cc1C
InChIKey: NHTCDXXWOMOWIX-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.84, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): COc1cc(C)c(Nc2nc(C)cn([C@@H](CF)C3CC3)c2=O)cc1C
InChIKey: ZHCNNNSIAGJUCI-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 345.42, ALogP 3.84, HBA 5, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): COc1nc(C)c(Nc2nc(C)cn([C@@H](CF)C3CC3)c2=O)cc1C
InChIKey: RAFFGFKAAUYWOU-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 346.41, ALogP 3.24, HBA 6, HBD 1, PSA 69.04, QED 0.87
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn(C(CCF)C3CC3)c2=O)c(OC)n1
InChIKey: YLHGXHYLULPERQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.84, ALogP 3.07, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: OUYPKCMCAFZJAZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 576.77, ALogP 7.35, HBA 5, HBD 1, PSA 57.7, QED 0.19
Compound (SMILES): O=C(Nc1cccc(Nc2nnn[nH]2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: YOWBLAXDEDMBCQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.65, ALogP 4.33, HBA 7, HBD 3, PSA 111.3, QED 0.27
Compound (SMILES): Cn1nnc(-c2cccc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)c2)n1
InChIKey: OESISWLNEDNSIO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 1, PSA 88.41, QED 0.33
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: KRPASBBOPIBBET-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 1, PSA 88.41, QED 0.33
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCCN2CCN(C)CC2)CCC(c2ccccc2)c2ccccc2)c1
InChIKey: RSTABTCGQHAJLQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.7, ALogP 5.17, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(CCCN2CCN(C(=O)OC)CC2)CCC(c2ccccc2)c2ccccc2)c1
InChIKey: KPVKTAUYOXYXGZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.71, ALogP 5.3, HBA 6, HBD 1, PSA 91.42, QED 0.31
Compound (SMILES): O=C(O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: OLYPDRDSGDIZAO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.6, ALogP 4.77, HBA 4, HBD 2, PSA 82.11, QED 0.43
Compound (SMILES): CC(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: UYPNXWQCBZHNSO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.68, ALogP 5.64, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: XTTDEDUWWIJQHC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 577.73, ALogP 6.43, HBA 5, HBD 1, PSA 71.11, QED 0.2
Compound (SMILES): CC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C
InChIKey: DWRZEWHJFCYXOR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 571.76, ALogP 6.67, HBA 5, HBD 1, PSA 71.11, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: YHBDWHMQFIOYAL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.71, ALogP 6.03, HBA 5, HBD 1, PSA 71.11, QED 0.32
Compound (SMILES): O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: ARHAZJRORQUNEU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.65, ALogP 4.22, HBA 6, HBD 2, PSA 91.34, QED 0.34
Compound (SMILES): O=C(OCCCC(F)(F)C(F)(F)F)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: NBMYDFZOWOQBQJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 647.69, ALogP 7.21, HBA 5, HBD 1, PSA 71.11, QED 0.11
Compound (SMILES): CCC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: DYUVMPXQXHHVKL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.66, ALogP 5.67, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): CC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: CZJVPPRBHOKDQH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 485.63, ALogP 5.28, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): O=C(Nc1cccc(CO)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: APEYDQTXOQBNAB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.62, ALogP 4.57, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): COCc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: NTRPWXGTTLFZCO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.64, ALogP 5.22, HBA 4, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): CSc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: SCYPQRBRPIYJIH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.69, ALogP 5.8, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: CJAXIIMEGYPJRF-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.66, ALogP 6.69, HBA 4, HBD 1, PSA 44.81, QED 0.29
Compound (SMILES): C[S+]([O-])c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: RTAXUUGTUDGNBZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.68, ALogP 4.81, HBA 4, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: USGPXHARZWSQFQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.68, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.43
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: ILQQWUCQUBIKFU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 575.65, ALogP 5.37, HBA 5, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: XFHVFKZZHLVCOZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.59, ALogP 5.97, HBA 4, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): N#Cc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: AAEWZXWSKLYDSE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.6, ALogP 4.95, HBA 4, HBD 1, PSA 68.6, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: BCQXCKNAKLFIAU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.59, ALogP 6.09, HBA 3, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: NCSISOMVANFIBY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.62, ALogP 5.08, HBA 4, HBD 1, PSA 54.04, QED 0.45
Compound (SMILES): CN(C)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: GTPZZWVVIWMTIK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.66, ALogP 5.14, HBA 4, HBD 1, PSA 48.05, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: UVBWTPFWQVLREE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.69, ALogP 6.74, HBA 3, HBD 1, PSA 44.81, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cccnc2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: LKLSIUSCBYEVGV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.68, ALogP 6.14, HBA 4, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): O=C(Nc1cccc(-c2ccco2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: CGHGDHYCILCDMZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.65, ALogP 6.33, HBA 4, HBD 1, PSA 57.95, QED 0.27
Compound (SMILES): O=C(Nc1cccc(-c2cnco2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: BAJDIRUBEAHUOL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.64, ALogP 5.73, HBA 5, HBD 1, PSA 70.84, QED 0.3
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)c2)on1
InChIKey: PPVDIZHHQWCLTQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.67, ALogP 6.04, HBA 5, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): O=C(Nc1cccc(-c2nccs2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: GKMRQEBIZLWROE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 526.71, ALogP 6.2, HBA 5, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)N=C1N
InChIKey: VXJSSKWZJQSEGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.39, ALogP 2.43, HBA 5, HBD 1, PSA 80.81, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: QVGLQSOIBUMPNK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.38, ALogP 1.69, HBA 6, HBD 1, PSA 93.7, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccns4)cc32)N=C1N
InChIKey: IEVIHEIDGYLQMX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.42, ALogP 2.35, HBA 6, HBD 1, PSA 80.81, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)o1
InChIKey: YSKSBTBSQASAMG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.42, ALogP 2.38, HBA 6, HBD 2, PSA 110.16, QED 0.83
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N
InChIKey: GCJNGEZDKLVQNN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 97740 nM (pChEMBL 4.010000228881836)
Descriptors: MW 338.2, ALogP 1.99, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)N=C1N
InChIKey: QZWZVYCEECVWOE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 2.9, HBA 4, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: MPQDZTDGJUCWQL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 369.85, ALogP 3.55, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: LASIJFPKQNWUQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 360.42, ALogP 2.77, HBA 5, HBD 1, PSA 91.71, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: ZKJOZWMECIBIDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O
InChIKey: QWZYNEXSMYMWHV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)cc1
InChIKey: BMASJJOJXPLURJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)N=C1N
InChIKey: ZXOLJYUYPJRDLJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.3, ALogP 4.2, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: LMVAIXZOTSBTQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.42, ALogP 3.04, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: CHEJNLZFCWFZMD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.42, ALogP 3.04, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): CCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIKey: NRZDWDWUMMFBOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 361.51, ALogP 4.56, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC
InChIKey: AAFLALGGEYRGTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.83, ALogP 4.31, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc([C@@H]2[C@@H]3CN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)C[C@H]2N3)cc1
InChIKey: LAOLSSUILDYCDS-KOFOWLMNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23330 nM (pChEMBL 4.630000114440918)
Descriptors: MW 496.63, ALogP 5.16, HBA 4, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccccc5)C[C@H]34)cc2)cc1
InChIKey: CQKYAAARFUOYLE-QVKOCQLISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 41490 nM (pChEMBL 4.380000114440918)
Descriptors: MW 470.61, ALogP 4.36, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: AIWMNFKLTIXQRS-BNJCFXFUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 678.73, ALogP 4.83, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1
InChIKey: WWYPFRDKAZKVBM-LBVMUVSTSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 556.87, ALogP 4.49, HBA 5, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccccc1
InChIKey: RBOAJFBNHJWMOW-BWLKTWDLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)O3)cc1
InChIKey: ISGWUMSRLISZDA-IHLWBQKJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 720.76, ALogP 7.03, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC1=O
InChIKey: MXAUBRBUARVCOA-DKGMKSHISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 598.67, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.31
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
InChIKey: SZTCLWPGFGKRMN-UXGLMHHASA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 27610 nM (pChEMBL 4.559999942779541)
Descriptors: MW 677.81, ALogP 5.15, HBA 8, HBD 2, PSA 125.48, QED 0.38
Compound (SMILES): C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: PIPSXTOHKBCCEO-GAQVVXLESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: XJOPVLQFFGEWNL-IQLGONJTSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 597.68, ALogP 5.17, HBA 5, HBD 2, PSA 82.11, QED 0.36