lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MV4-11 cells using biotin labelled N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alpha screen assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: JIZQMSKGKYDFKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.48, ALogP 2.6, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: PIDKODIHWKDESE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.35, ALogP 1.68, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
InChIKey: BTSJVKAVKWMIAP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.37, ALogP 3.67, HBA 5, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: SMHBLCFXCWISPZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): COc1ccc2c(c1)S/C(=C\C(=O)c1ccncc1)N2C
InChIKey: WDOKLEASYJIRQS-YBEGLDIGSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 3965 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.37, ALogP 3.36, HBA 5, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: JIZQMSKGKYDFKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.48, ALogP 2.6, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
InChIKey: BTSJVKAVKWMIAP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 3.67, HBA 5, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: SMHBLCFXCWISPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11436 nM (pChEMBL 4.940000057220459)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): COc1ccc2c(c1)S/C(=C\C(=O)c1ccncc1)N2C
InChIKey: WDOKLEASYJIRQS-YBEGLDIGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 298.37, ALogP 3.36, HBA 5, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4507 nM (pChEMBL 5.349999904632568)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: JIZQMSKGKYDFKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.48, ALogP 2.6, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
InChIKey: BTSJVKAVKWMIAP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 3.67, HBA 5, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11436 nM (pChEMBL 4.940000057220459)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
InChIKey: BTSJVKAVKWMIAP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 3.67, HBA 5, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  8001.86 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=C1C=C(N2CCOCC2)c2ccccc2C1=O
InChIKey: CGVPOLUKPMAOAN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 243.26, ALogP 1.13, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 9299.9 nM (pChEMBL 5.03000020980835)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist at KOR expressed in human U2OS cells measured by High content imaging based beta-arrestin translocation assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1778.28 nM (pChEMBL 5.75)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11436 nM (pChEMBL 4.940000057220459)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic M2 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 7626 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 56166 nM (pChEMBL 4.25)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ncccc12
InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 7599.9 nM (pChEMBL 5.119999885559082)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChIKey: CPEUVMUXAHMANV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.29, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JEJWQCTZDAJWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic M4 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccc(N(C)C)cc4)nc4ccccc34)c2c1
InChIKey: CRHIFYPDAJPSLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.55, ALogP 5.51, HBA 5, HBD 2, PSA 66.07, QED 0.35