lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)nc1
InChIKey: LGIHMPQXFSKLKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.33, ALogP 1.77, HBA 10, HBD 3, PSA 156.06, QED 0.35
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1
InChIKey: ZVDKZXQXTLMMGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 328.36, ALogP 2.17, HBA 8, HBD 3, PSA 112.92, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc(O)cc3)s2)nc1
InChIKey: DYZKIRJPVYEKGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.33, ALogP 1.56, HBA 9, HBD 4, PSA 133.15, QED 0.42
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccc(F)cc3)s2)nc1
InChIKey: ZPILRIXETBVVOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.32, ALogP 2, HBA 8, HBD 3, PSA 112.92, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1
InChIKey: ISJJBZJDLBJENE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.36, ALogP 1.87, HBA 9, HBD 3, PSA 122.15, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3ccccc3Cl)s2)nc1
InChIKey: WREGAHLAAIPNDM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.78, ALogP 2.51, HBA 8, HBD 3, PSA 112.92, QED 0.49
Compound (SMILES): O=C(NO)c1cnc(Nc2nnc(-c3cccc(Cl)c3)s2)nc1
InChIKey: QVNWVNVAPGMGEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 348.78, ALogP 2.51, HBA 8, HBD 3, PSA 112.92, QED 0.49
Compound (SMILES): Nc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1
InChIKey: JSTLRLWXMKZGIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.35, ALogP 1.44, HBA 9, HBD 4, PSA 138.94, QED 0.32
Compound (SMILES): CN(C)c1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1
InChIKey: SWGHXLSUVWIYAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorescent activity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.4, ALogP 1.92, HBA 9, HBD 3, PSA 116.16, QED 0.47
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT-mediated [3H]MTX uptake expressed in chinese hamster R2 cells at pH 5.5 by dixon plot analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): COc1cccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: RQQKKHRMAHENHL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 578.5, ALogP 7.66, HBA 7, HBD 1, PSA 113.06, QED 0.14
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21
InChIKey: BDLXADZWYYRXHP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 548.47, ALogP 7.65, HBA 6, HBD 1, PSA 103.83, QED 0.16
Compound (SMILES): COc1cccc(Cn2ccc3cc(-c4ccccc4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: YXJGFXIXETXYFV-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 494.5, ALogP 6.76, HBA 6, HBD 1, PSA 103.83, QED 0.19
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1CN1CCc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: GVYIJGBLYYWVGQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 618.61, ALogP 6.99, HBA 7, HBD 1, PSA 99.39, QED 0.17
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1CN1CCCc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: MDWPYUWASIRBKU-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 632.64, ALogP 7.38, HBA 7, HBD 1, PSA 99.39, QED 0.16
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: APODCBJZVFWJPL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 616.6, ALogP 7.43, HBA 7, HBD 1, PSA 101.08, QED 0.14
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ncc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: JTXDREGUVFVPNY-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 617.58, ALogP 6.83, HBA 8, HBD 1, PSA 113.97, QED 0.15
Compound (SMILES): COc1cccc(Cn2ccc3cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: ZWJHUQODGCJTPT-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 646.62, ALogP 7.44, HBA 8, HBD 1, PSA 110.31, QED 0.13
Compound (SMILES): COc1cccc(Cn2ccc3cc(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: WTKNOOAQLDKHHE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 646.62, ALogP 7.44, HBA 8, HBD 1, PSA 110.31, QED 0.13
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)[nH]n1
InChIKey: ZDTIJBVPDVWQCK-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-DL-arginine para-nitroanilide-HCl as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 3.36, HBA 5, HBD 2, PSA 101.15, QED 0.63
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1cccc(OS(=O)(=O)CCCC(F)(F)F)c12
InChIKey: APHPCCFKNLGWNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1ccc(OS(=O)(=O)CCCC(F)(F)F)cc12
InChIKey: HPDMNNUFZUXDAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor
Measurement: Ki = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1cc(OS(=O)(=O)CCCC(F)(F)F)ccc12
InChIKey: CBZVDIYCYHLKDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1c(OS(=O)(=O)CCCC(F)(F)F)cccc12
InChIKey: PVCNQMYZXUENKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor
Measurement: Ki = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1Oc1c(cccc1OS(=O)(=O)CCCC(F)(F)F)C2
InChIKey: HQSKDKMKFHMNMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat cannabinoid CB1 receptor
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 465.37, ALogP 5.32, HBA 5, HBD 0, PSA 76.39, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc2ccccc2oc1=O
InChIKey: KFEFEJGESATHEF-NKFKFSAASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: NRTDTGFGTBFMPP-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 590.66, ALogP 4.92, HBA 6, HBD 2, PSA 93.06, QED 0.51
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Oc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: ULTBXOUMLVWMNB-APTODLHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 592.64, ALogP 5.12, HBA 7, HBD 2, PSA 102.29, QED 0.5
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(-c6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GVBDUIGJHIHZAE-APTODLHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 576.64, ALogP 5, HBA 6, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CN6CCOCC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: IBZXUDZFZNREME-DFBFCLLYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 599.67, ALogP 3.16, HBA 8, HBD 2, PSA 105.53, QED 0.53
Compound (SMILES): CSc1cccc(Sc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
InChIKey: HOYVAXGUMWVTKK-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 654.8, ALogP 6.2, HBA 8, HBD 2, PSA 93.06, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6ccc(O)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: YFRPXMQJHJXXJV-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 606.66, ALogP 4.63, HBA 7, HBD 3, PSA 113.29, QED 0.46
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(SCc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: ZQIDUWYCKTXMQL-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 622.73, ALogP 5.62, HBA 7, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccccc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: MQHMKIZTBQOXDH-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 622.73, ALogP 5.62, HBA 7, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccc(O)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: OLPRCLIUQYDWKQ-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 638.73, ALogP 5.33, HBA 8, HBD 3, PSA 113.29, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6cccc(O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: BFJKQPQZVHBQAD-BFQQSILCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 638.73, ALogP 5.33, HBA 8, HBD 3, PSA 113.29, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccc(O)c(Cl)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: ZATOZIJKFQYMEH-IZPVIQOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 673.17, ALogP 5.98, HBA 8, HBD 3, PSA 113.29, QED 0.32
Compound (SMILES): Nc1ncnc2c1O[C@@H](c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CO2
InChIKey: AOVBNRRYULZZSN-XJKCOSOUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.42, ALogP 3.32, HBA 6, HBD 2, PSA 107.56, QED 0.85
Compound (SMILES): Nc1ncnc2c1O[C@H](c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CO2
InChIKey: AOVBNRRYULZZSN-XEZPLFJOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.42, ALogP 3.32, HBA 6, HBD 2, PSA 107.56, QED 0.85
Compound (SMILES): NC(=O)C[C@H]1CC[C@H](c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1
InChIKey: JDSSVXLSMUEXCV-XJKCOSOUSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.44, ALogP 2.72, HBA 6, HBD 2, PSA 113.35, QED 0.86
Compound (SMILES): N#CC[C@H]1CC[C@H](c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1
InChIKey: ANLQIPIJDXZXNV-CKEIUWERSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.42, ALogP 3.76, HBA 6, HBD 1, PSA 94.05, QED 0.91
Compound (SMILES): Cc1noc(C[C@H]2CC[C@H](c3ccc([C@H]4COc5ncnc(N)c5O4)cc3)CC2)n1
InChIKey: LJSFOJRCMJHCMD-IIDMSEBBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.47, ALogP 3.78, HBA 8, HBD 1, PSA 109.18, QED 0.7
Compound (SMILES): CC1(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)COc2ncnc(N)c2O1
InChIKey: PTURRLPBGFGSSH-OLZRQOMDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 383.45, ALogP 3.49, HBA 6, HBD 2, PSA 107.56, QED 0.83
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1cn(C)c2ccccc12
InChIKey: JXVXOLFHHDFJGZ-VAWYXSNFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 321.38, ALogP 4.09, HBA 4, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccccc23)c(OC)c1
InChIKey: XGFROLXGZVPHIQ-MDZDMXLPSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.4, ALogP 4.1, HBA 5, HBD 0, PSA 49.69, QED 0.5
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccc(OC)cc23)c(OC)c1
InChIKey: CUQAZBULPWCWPQ-VQHVLOKHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.43, ALogP 4.11, HBA 6, HBD 0, PSA 58.92, QED 0.46
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: KDGPRHWWBZBOLO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.28, ALogP 2.28, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): O=C(Cn1[nH]c2ccc(C(F)(F)F)cc2c1=O)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: PSCBTTNPZFBOIJ-MSEWRSJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 472.51, ALogP 3.88, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(CSc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: ZTINSVIFUPXRGW-MSEWRSJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.58, ALogP 5.2, HBA 4, HBD 2, PSA 61.02, QED 0.47
Compound (SMILES): O=C(COc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: YYGBWXQXZHZCCD-MSEWRSJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 472.51, ALogP 4.49, HBA 4, HBD 2, PSA 70.25, QED 0.55
Compound (SMILES): COc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc(OC)c1
InChIKey: WGLWYJYJOYCLKX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.57, ALogP 3.66, HBA 8, HBD 2, PSA 95.09, QED 0.53
Compound (SMILES): COc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1
InChIKey: LHWUQEWJSRQLDB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.01, ALogP 4.31, HBA 8, HBD 2, PSA 95.09, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIKey: JCSQMRVGUMFDNY-UUWRZZSWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.72, ALogP 6.85, HBA 5, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(F)cccc12
InChIKey: FOHZQBYTJNJGFN-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524.64, ALogP 5.63, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(F)ccc(F)c12
InChIKey: GJAOEIIWSJLARG-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 542.63, ALogP 5.77, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(Cl)cccc12
InChIKey: DEFUQFJLENSELG-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 541.1, ALogP 6.14, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2cc(Cl)ccc12
InChIKey: VJBLFASCHMABPW-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.1, ALogP 6.14, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccc(Cl)cc12
InChIKey: YYQHIJSECSLEJL-SSEXGKCCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 541.1, ALogP 6.14, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(Cl)cccc12
InChIKey: MZSXUPHOLCLGAB-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-based calcium flux assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 542.08, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)nc2)c(=O)c2c(Cl)cccc12
InChIKey: VRIFYSIPJVANGN-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 542.08, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.36
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NBFUWAZCTFNPEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.38, ALogP 2.93, HBA 7, HBD 1, PSA 86.92, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: GPKBJJOYVKRXDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.85, ALogP 3.98, HBA 7, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: IANWPTGPFXUVHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.3, ALogP 4.08, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: HOFPPTWCRGPGPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 452.4, ALogP 4.34, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: HUMDDPHIXCVUQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.5, ALogP 4.99, HBA 7, HBD 2, PSA 102.03, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: QGEYZXFBILCLTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.84, ALogP 4.11, HBA 7, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: KSUXXDJXSWDZQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.29, ALogP 4.22, HBA 7, HBD 2, PSA 102.03, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: IFGNHXBTZHXCAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 470.39, ALogP 4.48, HBA 7, HBD 2, PSA 102.03, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NIHMMOSZQQBTLY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 478.49, ALogP 5.13, HBA 7, HBD 2, PSA 102.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: FNZDDMLRPNSKOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.87, ALogP 3.98, HBA 8, HBD 2, PSA 111.26, QED 0.43
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: MBQDUNUKUGTDDX-MSEWRSJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.53, ALogP 4.52, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: CHXGVUFRAUAFHM-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.54, ALogP 4.25, HBA 6, HBD 3, PSA 91.51, QED 0.45
Compound (SMILES): NC(=O)Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cc1
InChIKey: LJAWGNFSXAWFQQ-RVWIWJKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 528.58, ALogP 3.55, HBA 5, HBD 4, PSA 116.14, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: WANRYTYAXACNHP-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.54, ALogP 3.92, HBA 6, HBD 3, PSA 95.17, QED 0.45
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: QPEQRQQPWVTPFP-MOBUCQHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.56, ALogP 4.26, HBA 7, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](n3ccccc3=O)CC2)C1
InChIKey: OWPZOIUERRHILB-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 488.51, ALogP 3.14, HBA 6, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: ALAVGBJMBKWLAD-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.51, ALogP 4.01, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C#N)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: YMWLGNDIOUYMFZ-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 434.47, ALogP 2.89, HBA 6, HBD 2, PSA 85.98, QED 0.76
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C4CCCCC4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: BPTIGDWWEZBMFT-RVWIWJKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 491.6, ALogP 4.94, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: QTKVWRRRHCBCAH-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.52, ALogP 2.93, HBA 7, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(=O)O)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XZAJJVGHCXUBKX-JNSHFYNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.47, ALogP 2.45, HBA 6, HBD 3, PSA 99.49, QED 0.62
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(N)=O)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: AFBZMWCSHPIYMB-JNSHFYNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 452.48, ALogP 1.85, HBA 6, HBD 3, PSA 105.28, QED 0.62
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](CO)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: LDEUNNVWDAAUOC-AKAXFMLLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 439.48, ALogP 2.36, HBA 6, HBD 3, PSA 82.42, QED 0.64
Compound (SMILES): CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: NLACPXOSKRJIGO-RHNCMZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 467.54, ALogP 3.4, HBA 6, HBD 2, PSA 71.42, QED 0.62
Compound (SMILES): C=CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: XSTSZTTUPFLRLY-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.55, ALogP 3.57, HBA 6, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](O)CC2)C1
InChIKey: JHOIOEADFLDOHZ-OKILXGFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.43, ALogP 2.1, HBA 5, HBD 4, PSA 93.28, QED 0.6
Compound (SMILES): CCO[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: CVZMFXLZFUQQCZ-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.48, ALogP 3.14, HBA 5, HBD 3, PSA 82.28, QED 0.62
Compound (SMILES): C=CCO[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: USSMAYHMTCOLDZ-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 451.49, ALogP 3.31, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: KHGASTLPNIZCGV-XBXGTLAGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.44, ALogP 2.06, HBA 5, HBD 4, PSA 99.07, QED 0.6
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: ULYVIQRDWMYXRX-OTVXOJSOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 488.54, ALogP 1.65, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: HQGJCOXCZNLUFA-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 516.52, ALogP 4.51, HBA 7, HBD 2, PSA 88.86, QED 0.5
Compound (SMILES): O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: NAWKYIASORHDMZ-UEDWGHLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 559.59, ALogP 3.71, HBA 8, HBD 3, PSA 100.88, QED 0.39
Compound (SMILES): COc1cc(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1
InChIKey: VMWXVTKFWKREIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.99, ALogP 4.29, HBA 8, HBD 3, PSA 103.88, QED 0.44
Compound (SMILES): CCN(C(=O)Nc1cc(OC)cc(OC)c1Cl)c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1
InChIKey: LJQYAVSTCHESEI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 526.04, ALogP 4.7, HBA 8, HBD 2, PSA 95.09, QED 0.44
Compound (SMILES): COc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: NVOHUTVLFUTBHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.96, ALogP 4.28, HBA 7, HBD 3, PSA 94.65, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl
InChIKey: JEDUXCVVPNEFCQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.41, ALogP 4.93, HBA 7, HBD 3, PSA 94.65, QED 0.44
Compound (SMILES): COc1ccc(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl
InChIKey: HIBULDBIIVNLNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate after 10 mins by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 516.43, ALogP 4.96, HBA 7, HBD 2, PSA 85.86, QED 0.48
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
InChIKey: GUQNHCGYHLSITB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(N4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: WMASPOZRAFIGIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.46, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
InChIKey: YCXMKEVLJQGEKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.47, ALogP 5.69, HBA 8, HBD 2, PSA 101.08, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIKey: ZKXNIXASIHIFMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.46, ALogP 5.71, HBA 7, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: MAYIXESJSMZIQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.5, ALogP 6.41, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: NHAXYOVOGZMIOE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.49, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.4
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
InChIKey: VJVZPGBCTGRTJD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 using CEC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.41, ALogP 5.27, HBA 7, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): O=C(CN(CC1CC1)C(=O)c1ccc(-c2ccccn2)cc1)Nc1cc(F)cc(F)c1
InChIKey: KDEHYOONMCWQSR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.45, ALogP 4.52, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCCC1)Nc1cc(F)cc(F)c1
InChIKey: LOGJGOFZLXSFLX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.47, ALogP 5.05, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): CC(C)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: KHVAKOBVDHZLCJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.44, ALogP 4.52, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCCOC1)Nc1cc(F)cc(F)c1
InChIKey: ZORVLIUUFPSGQD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.47, ALogP 4.29, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCOCC1)Nc1cc(F)cc(F)c1
InChIKey: ZECWXZXMXBVQIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.47, ALogP 4.29, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CCC(C)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: KQJPQVAOMPTZKE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.46, ALogP 4.91, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(CN(CC1CCC1)C(=O)c1ccc(-c2ccccn2)cc1)Nc1cc(F)cc(F)c1
InChIKey: IRZFZRJGCRCJCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.47, ALogP 4.91, HBA 3, HBD 1, PSA 62.3, QED 0.57