lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: OYJUPKPIVBUVPA-VWLOTQADSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 496.57, ALogP 5.71, HBA 5, HBD 3, PSA 113.15, QED 0.27
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: MNWXKCJTGGFQHQ-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.43, ALogP 3.18, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(Cn4oc(=O)[nH]c4=O)cc3)CC2)ccc1O
InChIKey: ZUOQKJZGQFTKGQ-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of 125 I-Iodocyanopindolol binding to Beta-2 adrenergic receptor
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 519.58, ALogP 0.55, HBA 10, HBD 5, PSA 169.9, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JBPFQYDSHKALMS-VPAUYFSKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 464.52, ALogP -1.04, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): CC(=O)NCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: VDPHFEYJNHHGHQ-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 302.44, ALogP 2.75, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Nc1ncc(NCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: GXWGFUPELLJKLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 284.15, ALogP 2.56, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): COc1ccc(CNc2cnc(N)nc2N)cc1
InChIKey: AUACRCYTCOSLMP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 245.29, ALogP 1.26, HBA 6, HBD 3, PSA 99.08, QED 0.75
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)C
InChIKey: IIHVBDVYBDSPPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki > 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(COc2cnc(N)nc2N)cc1
InChIKey: DCOTUKJUYREKGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.35, ALogP 2.52, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-JMGNLWMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]- TIPPsi against Opioid receptor delta 1
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2[nH]ccc12
InChIKey: ZPGUISHAYBHGIL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of [3H]methylthymidine binding to human placenta thymidine phosphorylase after 20 mins by scintillation counting
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): CN(C)C1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WOPOJQYWLMPTOO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1
InChIKey: KRUVSRGJKCHYMY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 15N chemical shift of Ser137 by NMR spectroscopy
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.33, ALogP 1.9, HBA 3, HBD 6, PSA 140.87, QED 0.38
Compound (SMILES): Nc1ncc(NCc2ccccc2)c(N)n1
InChIKey: VIFSSLHUQKUVOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): Nc1ncc(NCc2ccccc2Cl)c(N)n1
InChIKey: FDPHZPJAQRHPPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 55590 nM (pChEMBL 4.25)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): CCC(C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(C)=O
InChIKey: YYLNKTJSYRKEGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 403.48, ALogP 4.22, HBA 5, HBD 1, PSA 67.59, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1
InChIKey: BXUKXQCTXHHKOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.56, ALogP 2.68, HBA 7, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: BCSQOKKPMXNMHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.45, ALogP 3.24, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QNQZREPZGYVFSK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JKZBIUMNKJTCCD-QODBNQAKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.5, ALogP -1.43, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccs1)c1ccc2ccccc2c1
InChIKey: HKCXATAGMOKJIB-DEDYPNTBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 415.56, ALogP 5.62, HBA 4, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RJCATVYOHCZSIZ-JEZWYNFKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 673.86, ALogP 4.68, HBA 5, HBD 6, PSA 149.34, QED 0.08
Compound (SMILES): COc1ccccc1C(=O)CC(=O)c1ccccc1
InChIKey: SBPRDYIPEHBDCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: YPLGNDYBRBVBCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 414.46, ALogP 2.46, HBA 5, HBD 4, PSA 124.96, QED 0.5
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-WKDCXCOVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta II
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XKNLDUVCXUEIJO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.36, ALogP 5.32, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): COC(=O)N(O)C(C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: PYLHIEWFFQYPSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.45, ALogP 4.05, HBA 6, HBD 1, PSA 76.82, QED 0.4
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: MNVXWWRJCBELHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 3138 nM (pChEMBL 5.5)
Descriptors: MW 419.44, ALogP 2.29, HBA 8, HBD 2, PSA 133.66, QED 0.42
Compound (SMILES): COc1ccc(COc2cnc(N)nc2N)cc1
InChIKey: UBPUPPMUXQKNQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 246.27, ALogP 1.23, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccs1)c1ccccc1
InChIKey: SPPHJQRBMCMDGZ-LFIBNONCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.5, ALogP 4.47, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccccc1
InChIKey: XUVFLMZAMCGKSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: VJHUUUYKIKSXKH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.38, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): Nc1ncc(CSc2ccc3ccccc3c2)c(N)n1
InChIKey: CWBULLIIEUGLCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 282.37, ALogP 3.09, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): COc1ncc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2cnc(OC)nc2OC)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(OC)n1
InChIKey: ZPKOHFNESUMJAP-YTZFWGRHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 828.88, ALogP 1.07, HBA 16, HBD 6, PSA 246.06, QED 0.08
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
InChIKey: RAPGBRSVBRQUQR-NEKDWFFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.67, ALogP 5.99, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2C)cc1
InChIKey: JTOOPHYTASNWHN-UMFUWCKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 13459 nM (pChEMBL 4.869999885559082)
Descriptors: MW 481.68, ALogP 6.73, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: FQBOXGPZSPTXDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.47, ALogP 2.68, HBA 8, HBD 2, PSA 133.66, QED 0.39
Compound (SMILES): Nc1ncc(OCc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: ZASVHVWYIHBJJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 322.37, ALogP 2.8, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VFYYMZZPLBYLND-YNMRTIPJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.62, ALogP 0.4, HBA 8, HBD 6, PSA 157.58, QED 0.2
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HUKDUDADSYWXFC-UYFXVQKTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 740.8, ALogP 3.73, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): Cc1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VAGUORUDWKPRCI-RLOOOFOOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 732.87, ALogP 4.07, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CC(=O)c1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C(C)=O)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: WZXYHEYYJRGWNR-VVKCFMERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 788.89, ALogP 3.86, HBA 10, HBD 6, PSA 191.72, QED 0.09
Compound (SMILES): Nc1ncc(Cc2ccc3ccccc3c2)c(N)n1
InChIKey: CLEQGRGCGNZHCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): Nc1ncc(OCc2ccccc2)c(N)n1
InChIKey: QTGZSAGXWPWQQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 216.24, ALogP 1.22, HBA 5, HBD 2, PSA 87.05, QED 0.81
Compound (SMILES): Nc1ncc(OCc2ccccc2Cl)c(N)n1
InChIKey: PRRBRFOWNHPLBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 250.69, ALogP 1.87, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): Cc1nc(N)nc(N)c1CCc1ccccc1
InChIKey: DEKOYQQFSHJGJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 228.3, ALogP 1.73, HBA 4, HBD 2, PSA 77.82, QED 0.84
Compound (SMILES): Cc1nc(N)nc(N)c1CCCc1ccccc1
InChIKey: ZOLRHOYGCWXBKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 242.33, ALogP 2.12, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1ncc(NCc2cccc3ccccc23)c(N)n1
InChIKey: WYFMWZHKVDIVCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): Nc1ncc(NCc2ccc3ccccc3c2)c(N)n1
InChIKey: HRLYBHOTSOETTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): CC(=N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LNUXTUUNLGAHRU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 456.33, ALogP 4.98, HBA 4, HBD 4, PSA 106.97, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: VYNUFKNGNAKQTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 443.43, ALogP 4.38, HBA 5, HBD 1, PSA 67.59, QED 0.37
Compound (SMILES): C=CCO[C@@H](CN[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HDNRAKUAFKNZFK-KFNSJQBCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human Cathepsin D; Range
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 538.64, ALogP 0.87, HBA 8, HBD 6, PSA 140.51, QED 0.19
Compound (SMILES): Cc1noc(C)c1/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1c(C)noc1C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DOFMGTCHOBJGHY-KOMOTFRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 742.83, ALogP 2.66, HBA 12, HBD 6, PSA 209.64, QED 0.1
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HIOJWRWWICUWBL-KFBKXKRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 756.9, ALogP 4.57, HBA 8, HBD 6, PSA 157.58, QED 0.09
Compound (SMILES): COC(=O)/C=C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C=C/C(=O)OC)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IVJWYAHZQZXYNP-MZEITNRASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 720.77, ALogP 0.6, HBA 12, HBD 6, PSA 210.18, QED 0.08
Compound (SMILES): Nc1ncc(CCc2ccccc2)c(N)n1
InChIKey: BEESSKJNILHXMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 214.27, ALogP 1.43, HBA 4, HBD 2, PSA 77.82, QED 0.81
Compound (SMILES): COc1ccc(CCc2cnc(N)nc2N)cc1OC
InChIKey: LNSYUYYLOWGAGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 1.44, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc3ccccc23)c(N)n1
InChIKey: HKCKBLDMOOFVQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CC(=N)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: BIWNYYVXMJLICH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.44, ALogP 5.01, HBA 5, HBD 3, PSA 101.42, QED 0.31
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N=C=S)cc1)N2C
InChIKey: JZGFOMFCWSMVHI-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.44, ALogP 2.6, HBA 7, HBD 0, PSA 68.2, QED 0.47
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: BALHDHSGMQLEOZ-URYGNDJSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.69, ALogP 4.21, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2C)cc1
InChIKey: HQFRWUIYOKLMKL-RAIFYMORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 511.71, ALogP 6.74, HBA 4, HBD 0, PSA 36.02, QED 0.3
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LXRDFDDOMVFUNV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 276.31, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-JQFCFGFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: SHHWJFWQYLCSAZ-UKTHLTGXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 345.51, ALogP 4.2, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: MUJMCJPASLGZMK-UXBLZVDNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 261.39, ALogP 2.61, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: UEBYNWAHMKBMAT-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.95, ALogP 6.11, HBA 2, HBD 4, PSA 80.35, QED 0.19
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-PXDATVDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 8695 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)C(C)C)cc2-c2ccc(C)cc2)cc1
InChIKey: ZVDSMRYFBHDLKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 417.51, ALogP 4.47, HBA 5, HBD 1, PSA 67.59, QED 0.38
Compound (SMILES): Cc1nc(N)nc(N)c1OCc1ccc(Cl)c(Cl)c1
InChIKey: NFAHRODTAPLKGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.16, ALogP 2.84, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): Nc1ncc(/C=C/c2ccccc2)c(N)n1
InChIKey: ZXKGLLUQSMVCTM-VOTSOKGWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 212.26, ALogP 1.81, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Nc1ncc(CNc2ccccc2)c(N)n1
InChIKey: CCQQSWGQEBMHHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccco1
InChIKey: DQHQTWRAARLYCW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 182.13, ALogP 0.51, HBA 4, HBD 1, PSA 84.58, QED 0.42
Compound (SMILES): CN1CCN(C2=Cn3c(CO)ccc3Sc3ccccc32)CC1
InChIKey: GACYTTWULSRQOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.45, ALogP 2.65, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): CC(C)OCc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: ABCRKPVZDDXKEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 3824 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.53, ALogP 4.08, HBA 5, HBD 0, PSA 20.64, QED 0.81
Compound (SMILES): CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JCDNVUUQGUIZBU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 429.31, ALogP 4.61, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): N=C(N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LYOKSLMCVXCMIB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.32, ALogP 3.88, HBA 4, HBD 5, PSA 132.99, QED 0.28
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: SGYVOQJXUAPLMV-HFZDXXHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 435.61, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: JUMPCWAQQRLNBV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.64, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): Nc1ncc(OCc2cccc3ccccc23)c(N)n1
InChIKey: LAPNSEFMQHJTRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: JDXIFXASVQAKDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 376.32, ALogP 3.92, HBA 4, HBD 0, PSA 11.41, QED 0.75