lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIKey: ZSODBUCGJIIVDG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.43, ALogP 1.41, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)cc1
InChIKey: MVUDMMQPGWAULF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.44, ALogP 3.73, HBA 3, HBD 3, PSA 83.37, QED 0.76
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc32)c1C
InChIKey: BTDPJLFIHNPKPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.34, ALogP 3.04, HBA 2, HBD 1, PSA 53.17, QED 0.86
Compound (SMILES): CCOC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC
InChIKey: UZDHTEDHKGMFJC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.44, ALogP 3.28, HBA 6, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3NCC2.Cl
InChIKey: VUYGQGRLDTYGFF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.35, ALogP 2.82, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)NCCOc1cccc(Cl)c1Cl
InChIKey: CVGKUVLLSGCFBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.22, ALogP 3.06, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: SFQHGNREOXHQKX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.64, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(O)COc1cccc2c1N=S=N2
InChIKey: ZIGWXPPBJHAPGN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.21, ALogP 1.88, HBA 4, HBD 1, PSA 71.25, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(OC)c1
InChIKey: JURRCVVBFPXKAQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): CN(C)CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: VONZNADTBDNNMK-CMDGGOBGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.35, ALogP 2.69, HBA 5, HBD 1, PSA 65.09, QED 0.88
Compound (SMILES): CN1/C(=C/C(=O)c2cccs2)Sc2ccccc21
InChIKey: JMBZNSQGQKVUPF-ZROIWOOFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 4.01, HBA 4, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1cnc(O)nc1SCc1ccc(C(F)(F)F)cc1
InChIKey: HTLLUHMOEFABJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.31, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-n2cnnn2)c1)c1ccco1
InChIKey: XNPWPUCDTRSVBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.24, ALogP 1.51, HBA 6, HBD 1, PSA 85.84, QED 0.77
Compound (SMILES): CCN(Cc1ccncc1)C(=O)CCc1nnc(CCC2CCCCC2)o1
InChIKey: MUFNDCKPBNBFGG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.5, ALogP 3.96, HBA 5, HBD 0, PSA 72.12, QED 0.67
Compound (SMILES): COc1nc(Oc2ccc(O)nn2)nc(N2CCOCC2)n1
InChIKey: RAVQCMLXRGYPDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.28, ALogP 0, HBA 10, HBD 1, PSA 115.61, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccccc2NC(=O)C2CCCO2)c1
InChIKey: SBWNSRQEGUTZHX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 338.41, ALogP 3.67, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCn1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1
InChIKey: ACJJGEUFKCRLOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.18, ALogP 2.41, HBA 6, HBD 1, PSA 81.93, QED 0.91
Compound (SMILES): COc1ccc(C2(NC(C)=O)CCN(C(=O)CCC(=O)O)CC2)cc1
InChIKey: PQWRMBRHQWOLAZ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 348.4, ALogP 1.51, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): COc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(OC)c1
InChIKey: BGWISBNJZLKWRQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.41, ALogP 2.13, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)c1
InChIKey: DNZWSDLPVBGUJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.4, ALogP 3.26, HBA 7, HBD 2, PSA 110.21, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccc(Oc2ccccc2)c1)NCc1ccco1
InChIKey: WKNKZFYGYCOZIL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.36, ALogP 3.55, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): CCCN1CCC(N=C(S)Nc2cccc(Cl)c2Cl)CC1
InChIKey: OIFRAPNOHIHPIL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.33, ALogP 4.57, HBA 2, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): O=C(NCCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: UESNROSHBRNIFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.31, ALogP 3.66, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2c(F)cccc2Cl)c1
InChIKey: IPNHKNWWCPIKKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.82, ALogP 3.98, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cccnc1)Cc1ccco1
InChIKey: YNSXRBUTRHIMGB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 3.91, HBA 3, HBD 1, PSA 58.37, QED 0.78
Compound (SMILES): N=C1S/C(=C\c2cn[nH]c2-c2ccc(F)cc2)C(=O)N1c1ccccc1F
InChIKey: DBITWDOMJLIFRI-KCBCAQTCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.39, ALogP 4.41, HBA 4, HBD 2, PSA 72.84, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)cc3)=NO2)CC1
InChIKey: CPDNDAKQZSQQSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.82, ALogP 2.41, HBA 5, HBD 0, PSA 75.35, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccnc2Cl)cc1
InChIKey: KASIMPUJXPLDTK-RMKNXTFCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.73, ALogP 3.4, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): Cc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIKey: QGMWGFSCUCAHKN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.53, ALogP 3.72, HBA 6, HBD 1, PSA 81.06, QED 0.64
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)c1
InChIKey: FJBWZYLYIOXPIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 3.36, HBA 4, HBD 2, PSA 72.36, QED 0.86
Compound (SMILES): CCCc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: YPWVUEVXSQTBCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.22, ALogP 2.42, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(N)=O)cc1
InChIKey: HZCVDGDMUFWTJJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.3, ALogP 1.51, HBA 6, HBD 1, PSA 104.65, QED 0.81
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1
InChIKey: XSXBBGJSUKCCMS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.31, ALogP 1.18, HBA 5, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1
InChIKey: OLFSDQOYUNNTPH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.31, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cnnc2)ccc1Cl
InChIKey: LCJOVXAFXOHVRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.77, ALogP 2.58, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)s1
InChIKey: DCEUPMOWKLFRER-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.34, ALogP 2.1, HBA 6, HBD 1, PSA 89.02, QED 0.93
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1
InChIKey: KDCDVCULFXHIFH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.46, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)c2cccc(C)c2)cc1
InChIKey: XARYHJALEVLAKH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.34, ALogP 1.84, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc(Cl)cn2)o1
InChIKey: PLKHKTFQFWROPM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.19, ALogP 3.7, HBA 7, HBD 1, PSA 116.09, QED 0.52
Compound (SMILES): COC(CNC(=O)c1ccc(N2CCCC2=O)cc1)OC
InChIKey: HJNYSAJXEOWOJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.33, ALogP 1.16, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc2nsnc12
InChIKey: PGCUSUQHJOCJEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.81, ALogP 4.7, HBA 6, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1
InChIKey: FNZBTBKCXVVTLH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.6, ALogP 3.98, HBA 8, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): C[C@@H](C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)C2CCCCC2C1=O
InChIKey: IWVSPGRPNPWQGN-HIFPTAJRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.39, ALogP 0.86, HBA 8, HBD 0, PSA 111.46, QED 0.57
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)N1CCN(c2ncccn2)CC1
InChIKey: UFCSDQWEZFYVGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.36, ALogP 1.27, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): CCOC(=O)CSc1nc(C)cc(C)n1
InChIKey: KMHSKCCLVUSNGD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.3, ALogP 1.75, HBA 5, HBD 0, PSA 52.08, QED 0.44
Compound (SMILES): C=CCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: RIEWQHNJYONKNT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.32, ALogP 1.65, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RCCIVQOHHICDHY-BQYQJAHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.76, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): CCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1
InChIKey: XTWZQCAARXQWPR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.48, ALogP 3.29, HBA 8, HBD 1, PSA 107.73, QED 0.44
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)cs1
InChIKey: BNNJSXLPQYOPNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.24, ALogP 4.73, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): C=CCNC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: RXTJXEYTEWCRSN-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.33, ALogP 3.04, HBA 6, HBD 1, PSA 118.62, QED 0.44
Compound (SMILES): Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1
InChIKey: ZNWYBEJPPWXGAJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COC(=O)C1=NN(C(=O)c2ccccc2)C(O)(c2ccc([N+](=O)[O-])cc2)C1
InChIKey: KFCSXTUVLWSKMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.33, ALogP 1.81, HBA 7, HBD 1, PSA 122.34, QED 0.5
Compound (SMILES): Cc1ccc[n+](/C(C([S-])=NCc2ccco2)=C(/O)c2ccccc2Cl)c1
InChIKey: QQPMOGWXVMTEHM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.89, ALogP 4.56, HBA 4, HBD 1, PSA 49.61, QED 0.23
Compound (SMILES): COC(=O)N/C(C)=C1/NC(=O)c2ccccc2C(c2ccccc2)N1
InChIKey: CZXYTEOLEDYYFR-SFQUDFHCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.65, HBA 4, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: OYNUVYCHLHBYHC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.39, ALogP -0.02, HBA 5, HBD 0, PSA 79.39, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: CSPPBRFZXWPNTC-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 339.44, ALogP 3.38, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): NNc1nc2c(-c3ccc(F)cc3)nnn2c2ccccc12
InChIKey: YNTQFMNXFJVSLU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.29, ALogP 2.37, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): Cc1ccc(C2CN=NC23CCc2ccccc2C3=O)cc1
InChIKey: JUXIXWFVFXPKRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.37, ALogP 4.11, HBA 3, HBD 0, PSA 41.79, QED 0.78
Compound (SMILES): Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIKey: SQOWCARFNJILJL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.34, ALogP 4.39, HBA 5, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: VAMAFXSLFIRNIV-VBKFSLOCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.33, ALogP 4.2, HBA 6, HBD 0, PSA 94.94, QED 0.3
Compound (SMILES): Cc1cccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2ccccc2)c1
InChIKey: SNTJIIZCJXPGLE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.38, ALogP 3.28, HBA 5, HBD 1, PSA 100.63, QED 0.91
Compound (SMILES): CC(NC(=O)c1ccc(N(C)C)cc1)C1CC2CCC1C2
InChIKey: JPQOCKAUYPNSRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.42, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C=CCc1c(C)nc2c(C(=O)O)cnn2c1C
InChIKey: XUPKASLYLOXEFB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.25, ALogP 1.77, HBA 4, HBD 1, PSA 67.49, QED 0.82
Compound (SMILES): Nc1nc2c(Cl)cc(Cl)cc2s1
InChIKey: UZGRZSHGRZYCQV-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 219.1, ALogP 3.19, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccccc3)cc2)c1C
InChIKey: QXWOAAQNVAYERE-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 3.9, HBA 6, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): Cl.O=C(COc1ccc(Br)cc1CNCCc1ccccc1)NCc1ccccc1
InChIKey: KVMBNQNPVDBFIQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.38, ALogP 4.48, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): Cc1cccc(CC(=O)NCCN2CCCCC2)c1
InChIKey: BNPMMVOAVHATNX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.38, ALogP 2.14, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1
InChIKey: BYHQDUOFFJHVCF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.39, ALogP 3.09, HBA 4, HBD 1, PSA 71.78, QED 0.93
Compound (SMILES): Cc1ccc(C)c(N2CCN(CC3CC=CCC3)CC2)c1
InChIKey: SXJVGQSBOLALOD-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.45, ALogP 3.78, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(N3CCCCC3C)c12
InChIKey: JEYVGUXFRCDZFY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.53, ALogP 4.4, HBA 7, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): CCCc1cc(O)nc(SCCOC(=O)c2ccccc2)n1
InChIKey: XIDSTGJNGSXUGN-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.4, ALogP 3.08, HBA 6, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1
InChIKey: SXYXAFBVXMRQKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 507.61, ALogP 4.64, HBA 6, HBD 1, PSA 97.71, QED 0.33
Compound (SMILES): CC1(C)CN(c2ccc(N3CC(C)(C)C3=O)cc2)C1=O
InChIKey: JCRNCKURICAPMX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.35, ALogP 2.43, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O
InChIKey: SCEQOGHDVMFYRW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.83, ALogP 2.28, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1ccccc1/C(O)=C(\C#N)N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LMKJAGDQBXXKIY-ZWFQPPCLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.42, ALogP 4.33, HBA 7, HBD 1, PSA 95.67, QED 0.42
Compound (SMILES): Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)n1
InChIKey: XIYKISAONTYRDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.57, ALogP 2.21, HBA 8, HBD 1, PSA 104.21, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: HVQXAMAIYKOLMM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.42, ALogP 3.02, HBA 5, HBD 0, PSA 87.9, QED 0.64
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC2)c(OC)c1OC
InChIKey: OFDIYFROUNQZTR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 545.7, ALogP 3.14, HBA 7, HBD 1, PSA 97.41, QED 0.49
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1
InChIKey: WCAKBCHMIDGUPV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.98, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): O=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: LMTQPMZRCYOJOL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.43, ALogP 3.43, HBA 8, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): CCCOc1ccc(-c2csc3ncnc(O)c23)cc1
InChIKey: RZJKYLMMULESOQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.36, ALogP 3.85, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): O=C(COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1
InChIKey: HEPUMPQVNLNTNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.33, ALogP 3.27, HBA 5, HBD 2, PSA 97.64, QED 0.51
Compound (SMILES): Cc1ccc(Cn2c(C)cc3c(c2=O)C(c2cccs2)C(C#N)=C(N)O3)cc1
InChIKey: IEXKIUMZKGMURX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 3.79, HBA 6, HBD 1, PSA 81.04, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(CSCc2ccccc2Cl)s1
InChIKey: UMWJJOSSVPJVCA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.92, ALogP 5.27, HBA 5, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): Nc1[nH]nc2c1NN(c1ccc(Cl)cc1Cl)N2
InChIKey: LAPOBIMQKNWHKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.11, ALogP 2.47, HBA 5, HBD 4, PSA 82, QED 0.64
Compound (SMILES): COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: GWCLMJUMOAKDTJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.53, ALogP 2.35, HBA 6, HBD 2, PSA 100.88, QED 0.6
Compound (SMILES): CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: KZIXPHGFZMPLTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.57, ALogP 3.62, HBA 3, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): CCCCNCC#CCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIKey: OLRUNLHXOZXNSG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.42, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CCNC(=O)CCSc1nnc(-c2ccco2)o1
InChIKey: CRRHYKRZIARPAE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 267.31, ALogP 1.95, HBA 6, HBD 1, PSA 81.16, QED 0.81
Compound (SMILES): N#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIKey: DBIXCVADFDLNNY-NTMALXAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.3, ALogP 3.95, HBA 4, HBD 0, PSA 49.82, QED 0.65