lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 1 hr
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2[nH]1
InChIKey: CLRWMPFUTCKUQH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: PCSNHSCJJFGAOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 3.58, HBA 4, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)c2)c1
InChIKey: VDWADUHIPOMAQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 2.99, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): N#Cc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIKey: QSVOJCHONNVSSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: Ki = 0.0128 nM (pChEMBL 10.890000343322754)
Descriptors: MW 458.54, ALogP 5.26, HBA 7, HBD 0, PSA 87.81, QED 0.53
Compound (SMILES): Cc1cccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: LGAYIUNIBCZOLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: Ki = 0.0563 nM (pChEMBL 10.25)
Descriptors: MW 447.56, ALogP 5.7, HBA 6, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): O=C(Nc1nccs1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: ABHKOTMFSBTGPY-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver esterase using 4-nitrophenyl butyrate substrate assessed as reduction in p-nitrophenol release measured over 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.57, ALogP 4.88, HBA 7, HBD 1, PSA 79.71, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: QDWUGPSWQZHIER-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver esterase using 4-nitrophenyl butyrate substrate assessed as reduction in p-nitrophenol release measured over 5 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.55, ALogP 5.42, HBA 5, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): CCOC(=O)CNC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: MFZBPEUZFAVYER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: Ki = 36.04 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.54, ALogP 3.46, HBA 7, HBD 1, PSA 93.12, QED 0.69
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: YBFAZCVRVKUCIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 448.57, ALogP 3.45, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: GOXSAAVXSUUEEM-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 561.69, ALogP 3.8, HBA 8, HBD 2, PSA 121.69, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: ZASOBZCIMVEQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 478.6, ALogP 3.07, HBA 7, HBD 2, PSA 101.38, QED 0.51
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: SAZWUTUBXPYLSU-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 591.71, ALogP 3.43, HBA 9, HBD 2, PSA 130.92, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)n2)c1
InChIKey: CBAKEHNEEJTUGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.53, ALogP 2.38, HBA 7, HBD 3, PSA 116.06, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1
InChIKey: JONIGSIXPCHLPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.55, ALogP 2.39, HBA 8, HBD 2, PSA 105.2, QED 0.49
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1
InChIKey: DHFSWODVDVUGGC-INIZCTEOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 2, PSA 105.2, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIKey: FBTRDJIPJVBTHV-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.57, ALogP 2.17, HBA 9, HBD 2, PSA 118.09, QED 0.47
Compound (SMILES): Nc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: DXSFSGMRGCIRSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): N#Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: PWRHYRPHBVYXDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: QHEBYEMECQRJMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 350.44, ALogP 5.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)C1c2ccccc2Oc2ccccc21
InChIKey: OHPWCFZNMSTUHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(COc1nn(-c2ccccc2F)c2ccc(F)cc12)N1CCOCC1
InChIKey: FFXBKKBNWGBOAE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.36, ALogP 2.54, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: CNIKHLHYNGKNJM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.35, ALogP 2.71, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): Fc1ccc2c(c1)c(OCCn1ccnc1)nn2-c1ccccc1F
InChIKey: QLEMAKXGMGBFET-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.33, ALogP 3.58, HBA 5, HBD 0, PSA 44.87, QED 0.56
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccc(F)cc2F)c2ccc(F)cc12
InChIKey: JGWFEASWZPTQCO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.34, ALogP 2.85, HBA 4, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: WGXUOYQUTHHSEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.42, ALogP 4.34, HBA 5, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): NC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: KKEDIYUEGVYWPE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.36, ALogP 1.89, HBA 4, HBD 1, PSA 84.46, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)NC1CC1
InChIKey: RTLVFTLHWCSMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 393.42, ALogP 2.69, HBA 4, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCCC1
InChIKey: WDZXHUWJTRJVTF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 407.45, ALogP 3.03, HBA 4, HBD 0, PSA 61.68, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
InChIKey: VVMSTQZOIKYVBV-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.44, ALogP 2.98, HBA 4, HBD 0, PSA 61.68, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCC[C@H](F)C1
InChIKey: XCKOJHQDQVQSMM-INIZCTEOSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and plated at 22,500 cells/well in growth medium [MEM (Invitrogen #11095) with 10% FBS (Invitrogen #10082), 1 mM sodium pyruvate (Invitrogen, #C11360), 10 units/mL penicillin/10 U/mL streptomycin/29.2 μg/mL glutamine ((PSG 1%, Invitrogen #10378), 400 μg/mL zeocin (Invitrogen #R250) in black-walled, clear-bottom 384-well poly-D-lysine-coated assay plates (Greiner Bio-One, Frickenhausen, Germany) and incubated in a humidified 5% CO2 incubator at 37° C. On the day of the assay, medium was removed by aspiration, and cells were washed with assay buffer [HBSS (Invitrogen, Carlsbad, Calif.) containing 20 mM HEPES (Invitrogen, Carlsbad, Calif.)]. After washing, 30 μL assay buffer containing the fluorescent voltage-sensor probe CC2-DMPE (Invitrogen, Carlsbad, Calif.) at 20 μM and 0.01% pluronic F-127 (Invitrogen, Carlsbad, Calif.) was added to the cells. Cells were incubated for 40 minutes at room temperature in the dark. Following the incubation, the cells were washed and 30 μL assay buffer containing 2.5 μM DiSBAC2(3) substrate (Invitrogen, Carlsbad, Calif.) and 0.5 mM VABSC-1 (Invitrogen, Carlsbad, Calif.) was added to the cells. The cells were incubated for 60 minutes at room temperature in the dark. Fluorescence readings were made using a FLIPR®TETRA (Molecular Devices, Sunnyvale Calif.) equipped with voltage-sensor probe optics.
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 439.47, ALogP 3.37, HBA 4, HBD 0, PSA 61.68, QED 0.63
Compound (SMILES): CC(C)CC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: XTPMCCMBFJVEOA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.45, ALogP 4.02, HBA 4, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): O=C1N(Cc2ncco2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: CWIZVJATUFGKBM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.38, ALogP 3.59, HBA 5, HBD 0, PSA 67.4, QED 0.55
Compound (SMILES): O=C1N(c2ccncc2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: RPGAGCSEOOCHRH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.39, ALogP 4.01, HBA 4, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): O=C1CN(c2cccc3c2cnn3-c2ccccc2F)CCN1CC(=O)N1CC[C@H](F)C1
InChIKey: SYLLWFIHDZDGIO-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 439.47, ALogP 2.38, HBA 5, HBD 0, PSA 61.68, QED 0.63
Compound (SMILES): CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIKey: RLXGMHWKXRLKHB-RDJZCZTQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 436.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: OEUFEFKBLXBIRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current by automated patch-clamp electrophysiology assay
Measurement: IC50 = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 540.45, ALogP 6.13, HBA 6, HBD 2, PSA 93.21, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: IOTROVDBTOGLFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current by automated patch-clamp electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.91, ALogP 6.16, HBA 6, HBD 3, PSA 105.24, QED 0.29
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: OSDKCMJIQPHNPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current by automated patch-clamp electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.46, ALogP 6.52, HBA 6, HBD 3, PSA 105.24, QED 0.24
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(Cl)c4)sc3c2)ccn1
InChIKey: KNOQVYGPDZKJHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel current by automated patch-clamp electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.36, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: XBKGMJNNALFSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.8, ALogP 3.37, HBA 5, HBD 2, PSA 105.39, QED 0.66
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1
InChIKey: PPXUWNRZEJBIOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 369.81, ALogP 3.71, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl
InChIKey: SBDWTBISUBYOMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.68, ALogP 3.49, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-VWLOTQADSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-RUZDIDTESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: ROTBWFGDDNEYCJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.59, ALogP 4.63, HBA 5, HBD 3, PSA 83.58, QED 0.26
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-XMMPIXPASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: FNDYKBLJPFQMEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 421.54, ALogP 4.49, HBA 5, HBD 3, PSA 70.95, QED 0.3
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-QHCPKHFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-HSZRJFAPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: XFQRGEPJIICUBL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.57, ALogP 4.12, HBA 6, HBD 3, PSA 89.05, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNCCc1ccc(O)c(O)c1
InChIKey: RNAXJKKVCJEZIO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.36, ALogP 2.32, HBA 5, HBD 3, PSA 70.95, QED 0.52
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): O=c1ccn(-c2cc(-c3ccccc3)ccn2)cc1O
InChIKey: QWTHMOHMTPERDO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: UPUUSXGZDJAZHZ-ZAYLURJQSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as suppression of G6P production preincubated for 30 mins followed by substrate treatment for 90 mins by resazurin assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 603.5, ALogP 1.72, HBA 8, HBD 5, PSA 162.26, QED 0.26
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1
InChIKey: JSGQKFVOQQZRFN-DPLLHVDMSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as suppression of G6P production preincubated for 30 mins followed by substrate treatment for 90 mins by resazurin assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 567.88, ALogP 0.77, HBA 9, HBD 5, PSA 162.26, QED 0.33
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2cc(C)nn12
InChIKey: JOGWVUWPXPMYRQ-JTQLQIEISA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 C domain (329 to 824 residues) (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg-Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence lifetime-based microtitre plate reader analysis
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 394.36, ALogP 3.8, HBA 6, HBD 2, PSA 93.44, QED 0.7
Compound (SMILES): CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
InChIKey: LMUIMYHRSNNJLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant His-tagged PARP1 autoparsylation expressed in sf21 cells using NAD and biotinylated NAD incubated for 150 mins by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.53, ALogP 2.48, HBA 7, HBD 1, PSA 105.88, QED 0.57
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12
InChIKey: CEKWANGMSIIGAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant His-tagged PARP1 autoparsylation expressed in sf21 cells using NAD and biotinylated NAD incubated for 150 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 2.6, HBA 6, HBD 1, PSA 103.49, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(C)scc4c(=O)[nH]3)CC2)cc1C
InChIKey: PPFZSMPPXPFDAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.59, ALogP 4.05, HBA 6, HBD 1, PSA 92.36, QED 0.53
Compound (SMILES): Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12
InChIKey: PGCLUISHINNHMT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 195.15, ALogP 0.06, HBA 3, HBD 2, PSA 78.61, QED 0.58
Compound (SMILES): O=c1[nH]c2ncc(Cl)c(Br)c2[nH]c1=O
InChIKey: WXVOPPXUDKVAEI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 276.48, ALogP 1.03, HBA 3, HBD 2, PSA 78.61, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BNGQCSKRVCUEIT-AQLQTECXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 586.63, ALogP 5, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DZBVDRPPHDRLKJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 621.08, ALogP 5.66, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: FVOXTVYJOXVETI-VKVKMMGJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.53 nM (pChEMBL 7.579999923706055)
Descriptors: MW 665.53, ALogP 5.76, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: ZVZLLNBVDWFKII-AQLQTECXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: SHVVVMSMELBKDU-VKVKMMGJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.07 nM (pChEMBL 7.550000190734863)
Descriptors: MW 637.53, ALogP 6.17, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: BPPBVRCZMIACBJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.14 nM (pChEMBL 7.639999866485596)
Descriptors: MW 681.98, ALogP 6.28, HBA 10, HBD 2, PSA 145.47, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XSNHMAOMNGCPPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.78 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.45, ALogP 3.31, HBA 7, HBD 2, PSA 115.29, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: DPSXTIYXJVKNSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 25.04 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.9, ALogP 3.96, HBA 7, HBD 2, PSA 115.29, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: YVFKTUBHVQZJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.64 nM (pChEMBL 7.630000114440918)
Descriptors: MW 478.35, ALogP 4.07, HBA 7, HBD 2, PSA 115.29, QED 0.43
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: OWEHSUAYDKGZPO-YBFXNURJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 58.61 nM (pChEMBL 7.230000019073486)
Descriptors: MW 357.39, ALogP 2.28, HBA 6, HBD 2, PSA 114.76, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Cl)ccc2oc1=O
InChIKey: VPUBWSXBPWKGOS-KEBDBYFISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 391.84, ALogP 2.93, HBA 6, HBD 2, PSA 114.76, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: VBUCMEPVXZQACZ-KEBDBYFISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 436.29, ALogP 3.04, HBA 6, HBD 2, PSA 114.76, QED 0.37
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YPMWYFVHFHAVSY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.86, ALogP 3.88, HBA 7, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1[N+](=O)[O-]
InChIKey: CSOQPXJHQCNEDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.4, ALogP 3.23, HBA 6, HBD 2, PSA 137.45, QED 0.46
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C3CCCCC3)c2)c1
InChIKey: PARCGDSGKRVWQR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.42, ALogP 3.28, HBA 4, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C3=CCCCC3)c2)c1
InChIKey: KSJJONLPHVWOHQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 3.2, HBA 4, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: PYILWWAJXKETIY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 347.37, ALogP 3.01, HBA 4, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: CFOSIODAMYWIRO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 353.4, ALogP 3.07, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: OBHAFKNDNHNYQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 361.4, ALogP 2.94, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIKey: OOJNXJDCMDYQRP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.43, ALogP 3.33, HBA 4, HBD 2, PSA 94.31, QED 0.63
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1
InChIKey: HFHNUKPYDFTIPA-MDZDMXLPSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 373.41, ALogP 3.41, HBA 4, HBD 2, PSA 94.31, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c1
InChIKey: CJADTVRMEGJXFN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.43, ALogP 4.17, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4s3)c2)c1
InChIKey: WFAJGPAMLQVQFK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.46, ALogP 4.23, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1
InChIKey: LSMDHIVSLHLTFA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.4, ALogP 3.76, HBA 5, HBD 2, PSA 107.45, QED 0.52
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c1
InChIKey: QWUPOGXPFLNSOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3nc4ccccc4s3)c2)c1
InChIKey: JDXRKKGLKIGJDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.45, ALogP 3.62, HBA 6, HBD 2, PSA 107.2, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3csc4ccccc34)c2)c1
InChIKey: WDPIYNTVIZDLTN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.46, ALogP 4.23, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c1
InChIKey: GXJDRACBRYFMJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4cc[nH]c4c3)c2)c1
InChIKey: IPBMPWAQUJDELY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1
InChIKey: ZWSDFCUUVVGTIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 440.48, ALogP 2.61, HBA 6, HBD 1, PSA 96.77, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4c(C)ccc4c(=O)[nH]3)CC2)cc1
InChIKey: CSZYQIKNQBWYMC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 435.52, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.58
Compound (SMILES): COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1
InChIKey: IFMZPRCGPCQBAP-AOMKIAJQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) expressed in baculovirus infected insect cells using MFC as susbtrate incubated for 45 mins by plate reader analysis in presence of NADP+
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.52, ALogP 4.03, HBA 9, HBD 2, PSA 128.52, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cccc3nccn23)cc1F
InChIKey: WHUHEVZDIFFUGK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Electrophysiological Assay (In vitro Assay): Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and allows the determination of the time- and voltage-dependence of block which has been interpreted as differential binding to the resting, open, and inactivated states of the sodium channel (Hille, B., Journal of General Physiology (1977), 69: 497-515).The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37° C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating. Nav1.7 and Nav1.5 cDNAs (NM_00297
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 519.94, ALogP 5.38, HBA 8, HBD 1, PSA 98.48, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F
InChIKey: OXIKMOBJZKGNHO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat Nav1.7 channel by automated voltage clamp analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 531.95, ALogP 5.67, HBA 8, HBD 1, PSA 106.96, QED 0.3