lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VegFr2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of biotinylated human PD-I /His-tagged PD-L1 (unknown origin) interaction incubated for 90 mins in dark condition by AlphaLISA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIKey: GWSGFSPSQGXVFI-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human RKO cells
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 255.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.34, QED 0.79
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human SW480 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: FITGAYHGSUWBQP-VBNMPBEYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human RKO cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12350.1 nM (pChEMBL 4.909999847412109)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VegFr2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of adrenergic beta-1 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human MDA435 cells
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human RKO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 8589.9 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibition of 5HT4A receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of adrenergic beta2 receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Non-competitive inhibition of xanthine oxidase (unknown origin) by Lineweaver-Burk plot analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 28289.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of adenosine A2a receptor
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate assessed as inhibition of uric acid formation after 30 mins by spectrophotometric method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity pre-treated with compound for 1 hr followed by Stx exposure for 24 hrs by neutral red uptake assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURORA A (unknown origin) expressed in baculovirus infected Sf9 cells using MBP as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-tagged AURORA B (unknown origin) expressed in baculovirus infected Sf9 cells using MBP as substrate
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 8330.1 nM (pChEMBL 5.079999923706055)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 50150 nM (pChEMBL 4.300000190734863)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 29770.1 nM (pChEMBL 4.53000020980835)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 2006 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 17683.6 nM (pChEMBL 4.75)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation using xanthine as substrate after 30 mins by UV-Vis spectrophotometric assay
Measurement: IC50 = 31620 nM (pChEMBL 4.5)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17069.9 nM (pChEMBL 4.769999980926514)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 17447 nM (pChEMBL 4.760000228881836)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 3 hrs followed by substrate addition measured after 1 min by UV spectrophotometric assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 28990.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: Ki = 3.126 nM (pChEMBL 8.510000228881836)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation using xanthine as substrate after 4 mins by UV-Vis spectrophotometric assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Binding affinity to bovine milk xanthine oxidase assessed as reduction in conversion of 4-HPP to 4,6-diHPP by measuring cytochrome c reduction by spectrophotometric assay
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation using xanthine as substrate after 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 29094.4 nM (pChEMBL 4.539999961853027)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54