lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(F)c1
InChIKey: YMPAILZZZMECHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 297.33, ALogP -0.37, HBA 5, HBD 2, PSA 114.53, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCO)c(F)c1
InChIKey: YPMIELKCFBCTRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 265.33, ALogP 0.95, HBA 4, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): CN(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: HYIPPTOQMVEENL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 570.74, ALogP 5.74, HBA 7, HBD 2, PSA 83.89, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1CN(C)C
InChIKey: ODYQQLBOZJWPOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 584.77, ALogP 6.05, HBA 7, HBD 2, PSA 83.89, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1C(=O)O
InChIKey: ZSGYFOODLVWHNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 571.68, ALogP 5.68, HBA 7, HBD 3, PSA 117.95, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(C)=O)cc(OC)c1OC
InChIKey: DPZIOGVAJXVGGL-AATRIKPKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 236.27, ALogP 2.31, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(SC)ccc2C1O3
InChIKey: BLBSVEUIBHKGSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 408.52, ALogP 4.82, HBA 5, HBD 1, PSA 54.56, QED 0.5
Compound (SMILES): COc1cc(Cl)ccc1OC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: NYKHMWVVGNMFGN-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: YYFAXJAPJVUKDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.47, ALogP 3.67, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): C=C(c1ccccc1)c1ccc(N(Cc2cccnc2)S(=O)(=O)CC)cc1
InChIKey: GFLVJKBEKVGJTQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.5, ALogP 4.5, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(C(C)c2ccccc2)cc1
InChIKey: XTIIGIHYYHNDQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.51, ALogP 4.59, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(Cc2ccccc2)cc1
InChIKey: UQFURWWVDJVTGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.49, ALogP 4.03, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: RAVGDLZWTLVAPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.62, ALogP 5.81, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): CCCc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: LWQMDEWZROZTHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.53, ALogP 4.47, HBA 4, HBD 0, PSA 34.47, QED 0.56
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1c(C(=O)c2cccc(Cl)c2)c2ccccc2n1CCN1CCOCC1
InChIKey: QCDOXSWVWTZJJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.89, ALogP 4.17, HBA 4, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): Cc1ccc(C2CC3C=CC2CC3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IZGLNLIZJQSJNI-PXUJOYAKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.44, ALogP 3.32, HBA 4, HBD 1, PSA 51.46, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C)c1)Oc1ccc(F)cc1-3
InChIKey: RGLLPBRDVGGNJE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): COc1ccc(C2Oc3ccc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: KVTIALKVENTGTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.48, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: VKJKMBSENXEVKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.46, ALogP 4.11, HBA 4, HBD 1, PSA 46.72, QED 0.73
Compound (SMILES): COC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IBWCPVIKXQCSIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 392.46, ALogP 3.73, HBA 6, HBD 0, PSA 52.93, QED 0.62
Compound (SMILES): C=CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: HATAELBMIJKIHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.47, ALogP 4.28, HBA 5, HBD 1, PSA 63.79, QED 0.52
Compound (SMILES): CCCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XVFUETUXJMLJLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 420.51, ALogP 4.89, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(C(F)c2ccccc2)cc1
InChIKey: DUGBUXVMRDXSDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.48, ALogP 4.5, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1ccc(COc2ccccc2)cc1
InChIKey: UWKTUBAIUVAJLH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.49, ALogP 4.02, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(C(O)c2ccccc2)c1
InChIKey: MJMVGOLMEAJMJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.49, ALogP 3.52, HBA 4, HBD 1, PSA 70.5, QED 0.68
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LQTKARGCSZFLNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.47, ALogP 3.67, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: LHBPQVTZRYOGPP-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.95, ALogP 3.4, HBA 5, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3C(F)(F)F)CC2)nc(N)c1Cc1ccccc1
InChIKey: WEABDHWXDHHIIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.61, ALogP 4.16, HBA 7, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CRZUXECLHOVBBI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.7, ALogP 1.51, HBA 6, HBD 3, PSA 153.73, QED 0.27
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: RTLZRRBLSUHEBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.45, ALogP 4.21, HBA 3, HBD 2, PSA 56.94, QED 0.56
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: GFEYXHFPPRVVOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 619.75, ALogP 4.15, HBA 5, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2ccccc2)c1
InChIKey: IFYSEURGMQKWJS-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1)OCCc1ccccc1
InChIKey: JISWRSSETBKLGV-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.68, ALogP 4.54, HBA 7, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): COc1cccc2c1C(=O)CC(c1ccccc1)O2
InChIKey: YLLFUILNISGLHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): Fc1ccc2c(C3=CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: MZVZZQMOBNGKQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.45, ALogP 4.25, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): CC1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): COc1ccccc1Cc1c(N)nc(SCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1N
InChIKey: LFKKHGNEPKOBPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.64, ALogP 4.17, HBA 8, HBD 2, PSA 93.53, QED 0.31
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(C(C)c2ccccc2)c1
InChIKey: CLFOEABOGBHCIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 380.51, ALogP 4.59, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(Cc2ccccc2)c1
InChIKey: XICGUIHRFBKLRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.49, ALogP 4.03, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(C(F)c2ccccc2)c1
InChIKey: VDKCBRJPJMMTEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.48, ALogP 4.5, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: XHCJAKSSSKJHNY-MEXJTYAOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 633.79, ALogP 6.09, HBA 5, HBD 2, PSA 97.98, QED 0.14
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: HJLPYDCDKYIKCT-VALFACCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.12, ALogP 6.34, HBA 3, HBD 2, PSA 68.44, QED 0.24
Compound (SMILES): O=C1CC2(CCN(CCC(CN3C(=O)N[C@H](c4ccccc4)C3=O)c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: MGIDXWHXFOXZPR-HOINCLMKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 542.08, ALogP 5.73, HBA 4, HBD 1, PSA 69.72, QED 0.39
Compound (SMILES): O=C1CC2(CCN(CCC(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: VVPDJLRPPVILJY-SNSSHHSLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.11, ALogP 5.6, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: DYRRBMLFLLRLKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 2, PSA 80.65, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 3.304 nM (pChEMBL 8.479999542236328)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CC(O)CCc1ccc(O)cc1
InChIKey: SFUCGABQOMYVJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 166.22, ALogP 1.71, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-XMMPIXPASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): NC(Cc1cnnn1O)C(=O)O
InChIKey: JMIPYZRGHRHYAI-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity for Excitatory amino acid transporter 1 (EAAT-1) in Glu uptake system
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 172.14, ALogP -1.53, HBA 6, HBD 3, PSA 114.26, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(-c5nc(C)no5)c34)OC21
InChIKey: LEYDLUKDXKBMCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.45, ALogP 4.29, HBA 6, HBD 1, PSA 76.41, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(Cc5ccccc5)c34)OC21
InChIKey: ZNDQFSMTECRSAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.52, ALogP 5.53, HBA 3, HBD 1, PSA 37.49, QED 0.48
Compound (SMILES): CCN(C)C(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: KBGAIKLFNZYVGJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 57.8, QED 0.71
Compound (SMILES): C=C(c1ccccc1)c1cccc(N(Cc2cccnc2)S(=O)(=O)CC)c1
InChIKey: UCZUTGUMYWCUCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.5, ALogP 4.5, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): CN1C(=O)CCC1(O)c1ccccc1
InChIKey: YISVUHTYBANBBQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.23, ALogP 1.08, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCN(CCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: RBQMHQKLCCUIDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for RB Serotonin transporter was determined in vitro by incubating compound
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 410.49, ALogP 4.41, HBA 4, HBD 1, PSA 46.72, QED 0.65
Compound (SMILES): Fc1ccc2c(C3CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: REMMHZSMZDLMEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.46, ALogP 4.34, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: KINTWXKYQAVVRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity for HC Serotonin transporter determined in vitro by incubating compound and [3H]5-HT with human carcinoma (Jar cells), previously treated with staurosporine
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.44, ALogP 3.5, HBA 5, HBD 1, PSA 59.61, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1
InChIKey: CCSCCHWFDTVWIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.53, ALogP 4.38, HBA 6, HBD 2, PSA 80.65, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IFGIZQGZVWYBFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.48, ALogP 4.12, HBA 6, HBD 0, PSA 52.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)n(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: QTRFYRFDHGEFHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 420.51, ALogP 4.6, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(O)ccc2C1O3
InChIKey: OYHIKVPEGKDTOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki > 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.43, ALogP 3.81, HBA 5, HBD 2, PSA 74.79, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VXHOIUCHSWQRDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 549.72, ALogP 1.26, HBA 6, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): CCN(CC)C(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WYBWZWVZMRRJKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 564.71, ALogP 2.62, HBA 5, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): Cc1ccc(C2CC3C=CC2C3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: IHNCWQSEFKFQIZ-VHUWHVEYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.41, ALogP 2.93, HBA 4, HBD 1, PSA 51.46, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)cc1
InChIKey: LTXDVFFEVZJDGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 233.31, ALogP 0.42, HBA 4, HBD 2, PSA 80.39, QED 0.74
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2cccc(NC(=O)C(F)(F)F)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: VYNFCOWRNSUDCE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 654.56, ALogP 4.96, HBA 7, HBD 3, PSA 135.6, QED 0.25
Compound (SMILES): Cc1ccc(C(c2ccccc2)c2ccccc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYOUITAWBXBZCC-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.5, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): COc1ccccc1CCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: WEAGDQJKIPGCKZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.87, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: AAQNNIHULWOFRN-DHZHZOJOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.85, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCOc1ccc(Cl)cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: DEKFKFAOVDZGOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 410.34, ALogP 5.06, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: JSHHKDQSFNGJMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccccc2F)CC1
InChIKey: PXRYUTZDJMDKAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.48, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)C(=O)Nc1cccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: MHQJGFJLLATLJP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.33, ALogP 0.23, HBA 7, HBD 2, PSA 123.57, QED 0.52
Compound (SMILES): C[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YABBNBJGWCCRTE-SNPRPXQTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): Cc1ccc(-c2cccc(O)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JLJGUVLGBDDOHL-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): CCS(=O)(=O)N(Cc1cccnc1)c1cccc(COc2ccccc2)c1
InChIKey: CMVOXBANCLVCTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against metabotropic glutamate receptor 2
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.49, ALogP 4.02, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIKey: WXGVLBLPMZPYCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 585.69, ALogP 3.36, HBA 6, HBD 3, PSA 145.89, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CC(C3CCCCC3)=C(N3CC[C@]4(CCC(=O)N4)C3=O)C(=O)N21
InChIKey: UHPPHOTXFKINLG-WEBUEUPWSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Ability to bind thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 414.51, ALogP 0.95, HBA 4, HBD 2, PSA 112.81, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CC[C@H]2CC(C3CCCCC3)=C(N3CC[C@]4(CCC(=O)N4)C3=O)C(=O)N21
InChIKey: UHPPHOTXFKINLG-KHJUTWJGSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Ability to bind thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.51, ALogP 0.95, HBA 4, HBD 2, PSA 112.81, QED 0.72
Compound (SMILES): COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4Cl)CC3)nc2N)cc1
InChIKey: JPFVFHVECUBAMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.08, ALogP 3.8, HBA 8, HBD 2, PSA 93.53, QED 0.34
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NC(C)(C)CN34)cc2)cc(OC)c1OC
InChIKey: RHDASUVOYLVRQO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.6, ALogP 5.85, HBA 5, HBD 0, PSA 43.29, QED 0.44
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCC(C)(C)CN34)cc2)cc(OC)c1OC
InChIKey: XCDBEFAFOMNDFL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.62, ALogP 6.1, HBA 5, HBD 0, PSA 43.29, QED 0.41
Compound (SMILES): COc1cc(CCc2ccc(C3=Cc4oc(C)cc4C4=NCCN34)cc2)cc(OC)c1OC
InChIKey: QQVLNGXUFWKFIG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.53, ALogP 4.97, HBA 6, HBD 0, PSA 56.43, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: STNUXLZOZDUOQU-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.5, ALogP 4.52, HBA 5, HBD 1, PSA 60.69, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYSGPNCFTPUHGN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: ZSTHFTOZNBONIT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIKey: XZWVZRGOXWGGDV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.87, ALogP 3.93, HBA 6, HBD 0, PSA 74.07, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(Cl)cc1-3
InChIKey: YTMMXBWUMWUPPN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CCOc1ccccc1OCC1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1
InChIKey: VPLZBJXTKPDENM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.42, ALogP 3.27, HBA 6, HBD 0, PSA 74.07, QED 0.52
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc(NC(=O)CC(=O)O)c1=O)C(=O)C(F)(F)F
InChIKey: SXZMFPKBFNRWAT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.33, ALogP 0.53, HBA 6, HBD 3, PSA 134.57, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc(NC(=O)C(=O)O)c1=O)C(=O)C(F)(F)F
InChIKey: YYIZWCJCLHHJEY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.3, ALogP 0.14, HBA 6, HBD 3, PSA 134.57, QED 0.59
Compound (SMILES): COc1cc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4Cl)CC3)nc2N)cc(OC)c1OC
InChIKey: WRVCPESNJASCTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 559.14, ALogP 3.82, HBA 10, HBD 2, PSA 111.99, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GVJDVHXMPCFWFM-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.82, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1CCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: SNRLXLKLVVFAQQ-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 331.39, ALogP 3.45, HBA 4, HBD 1, PSA 51.46, QED 0.85
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc2c1
InChIKey: ZDKLWDSXXJAOQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 428.54, ALogP 6.28, HBA 4, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZXCOLMNOBKNILT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.54, ALogP 4.46, HBA 6, HBD 2, PSA 106.5, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCO)c([N+](=O)[O-])c1
InChIKey: SFAAYTTWBINRON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 292.34, ALogP 0.72, HBA 6, HBD 2, PSA 123.53, QED 0.34
Compound (SMILES): COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4C)CC3)nc2N)cc1
InChIKey: ZBRYDRLYJAJUSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 478.67, ALogP 3.46, HBA 8, HBD 2, PSA 93.53, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1
InChIKey: UXGFMDKHLGDQJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 278.31, ALogP 0.33, HBA 6, HBD 2, PSA 123.53, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: VDXZNPDIRNWWCW-JFTDCZMZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2846.51
Compound (SMILES): COc1cc(CCc2ccc(C3=Nc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC
InChIKey: CCPSTUWAXIXYDR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro PAF antagonistic activity by determining [3H]PAF binding to the PAF-receptor of human platelets
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 441.53, ALogP 4.65, HBA 6, HBD 0, PSA 55.65, QED 0.54
Compound (SMILES): Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1Cl
InChIKey: RIYQCSAKMKDUHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 503.5, ALogP 4.45, HBA 7, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](OCC(=O)O)C1
InChIKey: CMJHWUKNQLPVPV-HTQZYQBOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 275.27, ALogP 0.38, HBA 7, HBD 2, PSA 116.15, QED 0.77
Compound (SMILES): COc1ccc(C2Oc3ccc(Cl)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: DLEYVIMVXHWFBW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.94, ALogP 7.1, HBA 3, HBD 1, PSA 30.49, QED 0.48