lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C1=C(CC2)C(c2ccc(C)cc2)NC(S)=N1
InChIKey: JDSMDRJDIMAIHD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.46, ALogP 4.29, HBA 3, HBD 2, PSA 33.62, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: UIUJCZSPMQHJQE-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 332.41, ALogP 2.97, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIKey: YTPHSFDEBRHYEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.44, ALogP 4.44, HBA 6, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)cc1
InChIKey: UCYYADVAVMODDT-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 436.58, ALogP 4.26, HBA 6, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIKey: HUZPSPDFNXNSDH-JKSBSHDWSA-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 401.53, ALogP 3.93, HBA 5, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2ccccc21
InChIKey: RBYOCUDWQCQSAM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 2.88, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)Sc1ccc(C)cc1
InChIKey: UAALWKYRLFHZAB-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 389.47, ALogP 3.92, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)C(=O)NNC(=O)COc1ccc2ccccc2c1
InChIKey: IMWFFAWWYVKGBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.4, ALogP 2.01, HBA 5, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): CCCC(=O)Nc1nnc(Cc2ccccc2)s1
InChIKey: YSRDUVDTLWERHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.35, ALogP 2.87, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: QMZBPIPRHYAQPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 1.58, HBA 6, HBD 1, PSA 85.32, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC(=O)NCc1ccco1
InChIKey: LACJGKQKZTXIKK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.53, ALogP 2.21, HBA 7, HBD 2, PSA 135.02, QED 0.48
Compound (SMILES): NC(=O)C1CCN(C(=O)CSc2ccccn2)CC1
InChIKey: ZMBJISZBTDLJMG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.36, ALogP 0.9, HBA 4, HBD 1, PSA 76.29, QED 0.83
Compound (SMILES): O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CCCCCCC1
InChIKey: RXVBCPIEWXIAIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.48, ALogP 3.21, HBA 4, HBD 2, PSA 87.63, QED 0.86
Compound (SMILES): Cc1cc(C)nc(Nc2nc3ccccc3s2)n1
InChIKey: PLHCEZLRRVUOQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.33, ALogP 3.45, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1Cl
InChIKey: DQBZLPUMJUPNAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.76, ALogP 2.59, HBA 5, HBD 1, PSA 77.77, QED 0.62
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1
InChIKey: LEEGEPYAIONGQW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.63, ALogP 2.59, HBA 9, HBD 3, PSA 159.1, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1C
InChIKey: RJKDDPIEZMVDQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.46, ALogP 2.47, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): c1cc(C(c2nnnn2C2CCCC2)N2CCOCC2)ccn1
InChIKey: JEKVVIFIZUGAPB-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 314.39, ALogP 1.6, HBA 7, HBD 0, PSA 68.96, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: SWXNMDSDDMMRFR-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 349.39, ALogP 3.03, HBA 6, HBD 1, PSA 105.96, QED 0.57
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FYDAFIHEDUGSBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.46, ALogP 4.12, HBA 5, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)CC(=O)N1CCc1ccccc1
InChIKey: WOMKYCWYLWPRQW-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 376.41, ALogP 1.43, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: YNGQRIDCMUQLLA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.28, ALogP 3.31, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)n1
InChIKey: HVDDFEFAGZPZGS-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 = 12359 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.32, ALogP 3.28, HBA 8, HBD 1, PSA 142.43, QED 0.51
Compound (SMILES): COC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O
InChIKey: MMYMSEHKGUKDHG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 0, PSA 66.12, QED 0.69
Compound (SMILES): COc1ccc(-c2nnn(CCC(=O)O)n2)cc1
InChIKey: AQBCJXRDQZRIPB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.24, ALogP 0.82, HBA 6, HBD 1, PSA 90.13, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cnc3ccccc3c2=O)cc1OC
InChIKey: VMSKHIYVHOZDIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 1.77, HBA 6, HBD 1, PSA 82.45, QED 0.69
Compound (SMILES): Nc1c(Cl)cc(NC(=O)c2ccccc2C(=O)O)cc1Br
InChIKey: IQQFDQYQMPQFBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.6, ALogP 3.64, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)C2C)cc1
InChIKey: JTHPHXAFQICALI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 1.03, HBA 4, HBD 0, PSA 70.16, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: PAUJEZSIWRBTCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.86, ALogP 4.52, HBA 6, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc2cccnc21
InChIKey: CFDNQMVOAFTTOZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 3.53, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: OWZBFZYXKUYKHU-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 468.58, ALogP 2.9, HBA 7, HBD 1, PSA 93.65, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F
InChIKey: RCMLFFCNAARCCW-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 419.36, ALogP 3.09, HBA 6, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1
InChIKey: XBNWGMOUNVYDSL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.37, ALogP 2.64, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: DTIXKQXQDLRKCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 4.05, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c(C)c1C
InChIKey: QHLQHSHKENPABH-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 320.41, ALogP 2.88, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1
InChIKey: PJDFICYTYKCMAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.59, ALogP 3.13, HBA 7, HBD 2, PSA 116.37, QED 0.61
Compound (SMILES): Oc1nc(N2CCOCC2)nc2c1CCCC2
InChIKey: CLIVREAVSUMDBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.29, ALogP 0.9, HBA 5, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1ccc(-c2csnn2)s1
InChIKey: JIILDQFDAWMOHY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.47, ALogP 2.88, HBA 6, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Cc1ccc(C)c(CN2CCN(c3ncccn3)CC2)c1
InChIKey: LNGIDVVHMRGXCK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.39, ALogP 2.42, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccco1
InChIKey: SUAQTJAKNLIRSY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.44, ALogP 2.55, HBA 6, HBD 2, PSA 114.71, QED 0.55
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(C)o2)n1
InChIKey: LFPNUFNXGPGUIS-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 204.23, ALogP 2.09, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Cl)c2)sc1-c1csc(Nc2cccc(Cl)c2)n1
InChIKey: SDTZBLSUTGIXMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.4, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Cc1cccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)c1
InChIKey: WGIAMJYITRWTAE-RCCKNPSSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.47, ALogP 4.84, HBA 3, HBD 1, PSA 62.82, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12
InChIKey: HFISYPBYRIFGBQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CN1C(=O)CC2(CC(=O)N(Cc3ccccc3)C2)C1=O
InChIKey: BJXWKDYLCKBAMS-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 272.3, ALogP 0.79, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(=O)N(CN1C(=O)C2C3C=CC(C3)C2C1=O)c1cccc(Cl)c1
InChIKey: CLRNTUYCMVCXBM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.8, ALogP 2.46, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIKey: WZXWIIPWWNKTLJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.89, ALogP 3.26, HBA 4, HBD 2, PSA 88.41, QED 0.73
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2c1ccc1ccccc12
InChIKey: DJVFRJPPVBZRPU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.46, ALogP 3.34, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): Cc1nc(S(=O)(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: SKIOBYLBCQALHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.82, ALogP 3.05, HBA 4, HBD 0, PSA 74.06, QED 0.86
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccccn2)CC1
InChIKey: MMLSPMLZXBWDEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.42, ALogP 1.89, HBA 7, HBD 0, PSA 84.47, QED 0.5
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)N1N=CCC1c1ccccc1
InChIKey: WNOGNXMHTVJFEW-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 347.51, ALogP 3.45, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O
InChIKey: YGNIBFAPOYPFEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 2.24, HBA 6, HBD 1, PSA 72.5, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N
InChIKey: ZPEIYTGRSAMNLF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.31, ALogP 2.32, HBA 8, HBD 1, PSA 109.06, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CWMOHDZTGSLPQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.6, HBA 4, HBD 0, PSA 49.74, QED 0.73
Compound (SMILES): Cl.O=C(NCCCN1CCOCC1)c1c(O)nc2ccccc2c1O
InChIKey: GQXOPXRDJUIMBO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.37, ALogP 1.1, HBA 6, HBD 3, PSA 94.92, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1
InChIKey: SLJYKIPVACSQMU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.44, ALogP 2.83, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SUQHUXBRQGMWJT-RMKNXTFCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.22, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C
InChIKey: WPVFKJYCCHKJTF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.46, ALogP 2.7, HBA 7, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): CC(Sc1nnnn1C1CCCCC1)C(=O)O
InChIKey: ZUJQHSWZNUSBNZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.33, ALogP 1.74, HBA 6, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: UZDPFXPTSKSULQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): Clc1cccc(Oc2cnc3ccccc3n2)c1
InChIKey: JCQRMWMDVDALIT-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.69, ALogP 4.08, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: OREWBSMNQJBUPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.55, ALogP 1.36, HBA 7, HBD 0, PSA 101.69, QED 0.54
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)s1
InChIKey: NXPJYYSGKGACDZ-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 364.52, ALogP 3.91, HBA 5, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): CCC(CC)c1nc(C#N)c(NC(C)c2ccccc2)o1
InChIKey: KMYFLFUWXSRAQB-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 283.38, ALogP 4.62, HBA 4, HBD 1, PSA 61.85, QED 0.84
Compound (SMILES): Cc1noc(C)c1COC(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIKey: JDYRHSFAQDBSMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.8, ALogP 3.2, HBA 5, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1ccc2nc(O)c(O)nc2c1
InChIKey: XODOZZFTNKLDDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.29, ALogP -0.25, HBA 7, HBD 3, PSA 140.92, QED 0.7
Compound (SMILES): N=C(NOC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: TYDGXBNLYXHTLX-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 382.81, ALogP 2.63, HBA 6, HBD 2, PSA 97.07, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1C
InChIKey: HBZCXLWIWHEFOL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.39, ALogP 2.22, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: SORNSPZDFYQECA-UZLBHIALSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.38, ALogP 2.92, HBA 6, HBD 2, PSA 94.45, QED 0.79
Compound (SMILES): CCc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O
InChIKey: WJJHCBNAEQCNMM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.4, ALogP 3.21, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): CC(C)N(C(=O)Cn1cc(SCC(=O)NCC2CCCO2)c2ccccc21)C(C)C
InChIKey: IEDSIRWAACULNF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.6, ALogP 3.67, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2
InChIKey: IWMKIGYWGYFFMA-UYRXBGFRSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.39, ALogP 3.6, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1
InChIKey: HOLHRSVQINIRCK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.51, ALogP 4.22, HBA 7, HBD 1, PSA 106.26, QED 0.63
Compound (SMILES): CC(C)(C)C1CCC(OCC(O)CN2CCN(c3ccccc3)CC2)CC1.Cl
InChIKey: CHHJCVNUSPWVQW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.57, ALogP 3.79, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: VZCMJXMQPOJJKU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.8, ALogP 1.85, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1nccs1
InChIKey: VTIIPFFHKWRFKU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.5, ALogP 4.67, HBA 6, HBD 1, PSA 80.91, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1(C)CC(=O)Nc1ccccc1
InChIKey: MOPJEQWIBLJYOK-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 337.38, ALogP 2.97, HBA 4, HBD 1, PSA 71, QED 0.93
Compound (SMILES): Cc1cc2c(c(=O)o1)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2
InChIKey: DJTRUVVBTYLDDE-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.32, ALogP 1.3, HBA 6, HBD 1, PSA 109.56, QED 0.78
Compound (SMILES): COc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc(OC)c1OC
InChIKey: VDRRNZMSBXCBJN-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 472.5, ALogP 4.58, HBA 7, HBD 0, PSA 91.1, QED 0.42
Compound (SMILES): COc1cccc(/C=C2\SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: GZEPOWBMLBBVCS-YBEGLDIGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.55, ALogP 2.91, HBA 8, HBD 2, PSA 110.8, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)cc1
InChIKey: JQUOFAHAMJTJLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.53, ALogP 5.61, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: IKVNELPXAYKYLK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.47, ALogP 3.56, HBA 5, HBD 2, PSA 84.23, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1
InChIKey: RJTGZCXDBPSENF-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 498.61, ALogP 5.6, HBA 6, HBD 3, PSA 107.16, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21
InChIKey: YTTMBWRDXJXPPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 2.68, HBA 7, HBD 0, PSA 84.62, QED 0.49
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC
InChIKey: NMWKXTVRWVZUGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.43, ALogP 3.42, HBA 7, HBD 1, PSA 95.32, QED 0.74
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: ITZKQQKILDIGKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.41, ALogP 5.98, HBA 5, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CC(Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCOCC1
InChIKey: KPVXJAIIGBESSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.28, ALogP 2.84, HBA 6, HBD 0, PSA 68.46, QED 0.74
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1
InChIKey: HRHGDWQWCSCTFG-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 396.47, ALogP 2.43, HBA 6, HBD 1, PSA 85.24, QED 0.86
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN(C)Cc3ccncc3C)n2)cc1
InChIKey: RSZXYZRECQBIFW-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.39, ALogP 2.86, HBA 7, HBD 0, PSA 81.35, QED 0.63
Compound (SMILES): O=c1n(Cc2ccc(F)cc2)nc2n1-c1ccccc1SC2
InChIKey: LLYBAAWTZPTLKR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 2.83, HBA 5, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1
InChIKey: VYDDAWXYZSHIDQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.33, ALogP 2.88, HBA 7, HBD 0, PSA 78.88, QED 0.76
Compound (SMILES): C[C@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): CC(Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56