lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C/c1c(Cl)cccc1Cl
InChIKey: MMWRPDZNOPFAAH-GZIVZEMBSA-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 385.18, ALogP 5.4, HBA 4, HBD 1, PSA 50.17, QED 0.49
Compound (SMILES): CN1CCN(/N=C/c2ccc(N(C)c3ccccc3)cc2)CC1
InChIKey: BNRPZBZQARCTKQ-CAPFRKAQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.43, ALogP 3.04, HBA 4, HBD 0, PSA 22.08, QED 0.81
Compound (SMILES): CCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2
InChIKey: WSTPCWUDXYGPBZ-MDWZMJQESA-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 237.25, ALogP 2.28, HBA 5, HBD 1, PSA 72.03, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2c(C)n(C)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: MSAIPSIELQVLQK-NHDPSOOVSA-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 380.4, ALogP 3.23, HBA 6, HBD 1, PSA 98.76, QED 0.4
Compound (SMILES): Fc1ccc(N/N=C2/CC(c3ccccc3)Oc3ccccc32)c(F)c1
InChIKey: QJCUPBLUJCFQMY-PLRJNAJWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.37, ALogP 5.3, HBA 3, HBD 1, PSA 33.62, QED 0.65
Compound (SMILES): COc1cccc(/C=N/n2c(CO)nc3ccccc32)c1OC
InChIKey: VXUQCUCIVDKXCG-VCHYOVAHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.34, ALogP 2.43, HBA 6, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1
InChIKey: JFQSXEJPYFBDCQ-NLRVBDNBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 555.45, ALogP 6.15, HBA 8, HBD 2, PSA 111.21, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1
InChIKey: NKLDKNRLVUDMKD-RQZHXJHFSA-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 528.7, ALogP 3.19, HBA 8, HBD 0, PSA 76.37, QED 0.45
Compound (SMILES): OC[C@@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1
InChIKey: IKUNLGFTFBMATL-BRCWCAAASA-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 328.37, ALogP 1.27, HBA 7, HBD 5, PSA 109.47, QED 0.37
Compound (SMILES): O=C(N/N=C/c1oc(O)c2ccccc12)c1ccccc1
InChIKey: YGGGYXZJQJVJSK-LICLKQGHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c[nH]c3ncnc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c23)c1.O=C(O)C(F)(F)F
InChIKey: XRVMCRGDUJLIGK-KQGICBIGSA-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 625.64, ALogP 5.72, HBA 7, HBD 4, PSA 141.34, QED 0.11
Compound (SMILES): Cc1cccc(N/N=C(\C=O)C(=O)c2ccc(Br)cc2)c1
InChIKey: AFWHSCXDFCWFOK-XDJHFCHBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.2, ALogP 3.61, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(C)c([N+](=O)[O-])c1
InChIKey: KJSIKCOBLYYBMB-WJDWOHSUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.3, ALogP 3.65, HBA 6, HBD 1, PSA 110.67, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(F)cc2)c1
InChIKey: RFHJQQUNGGTUOI-VCHYOVAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.31, ALogP 2.55, HBA 3, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/NC2=NCCCCC2)cc1
InChIKey: HCDNHZJUSNQPBT-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.3, ALogP 2.29, HBA 4, HBD 2, PSA 56.98, QED 0.61
Compound (SMILES): COC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: RXHNHEUJSYXKSD-WOJGMQOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.41, ALogP 2.46, HBA 7, HBD 1, PSA 103.29, QED 0.47
Compound (SMILES): O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1
InChIKey: LEEJFQBWQHLVBZ-COOPMVRXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.56, ALogP 3.58, HBA 7, HBD 1, PSA 83.47, QED 0.56
Compound (SMILES): CCCc1nnc(SCC(=O)O)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: OWEYTUHKEGDCQX-FRKPEAEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.38, ALogP 2.02, HBA 8, HBD 1, PSA 98.83, QED 0.6
Compound (SMILES): COCCC/N=C/c1c(C)nn(-c2ccc(Br)c(C)c2)c1O
InChIKey: RJXYYAGWGKPDTM-VCHYOVAHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.26, ALogP 3.41, HBA 5, HBD 1, PSA 59.64, QED 0.63
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)[C@@H]3CC[C@H]2C1=O
InChIKey: WPTFVNOXPAVWDG-LGGPKWAASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.64, ALogP 3.01, HBA 7, HBD 2, PSA 108.66, QED 0.4
Compound (SMILES): COc1ccc(/N=C/C2=C(O)OCC2)cc1
InChIKey: NNQRVBYXJAGYLQ-MDWZMJQESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.24, ALogP 2.59, HBA 4, HBD 1, PSA 51.05, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC2=CC(=O)CC(C)(C)C2)c1C#N.Cl
InChIKey: HPVLIVXKBGHQFF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.36, ALogP 3.86, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): CC(/C=N/NC(=O)c1ccc(Br)cc1)=C\c1ccccc1
InChIKey: LJOZANQOUBSLBE-SZFRVYISSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cccn3)o2)cc1
InChIKey: JTBKKYKPCFKEEJ-NDENLUEZSA-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 336.4, ALogP 3.41, HBA 5, HBD 1, PSA 72.42, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccc2[nH]cnc2c1
InChIKey: KJXUEPQGCHYEIG-FRKPEAEDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.25, ALogP 1.92, HBA 4, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(Cl)c1C)C1CC1
InChIKey: URJBUDLSJYDMEZ-LICLKQGHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.77, ALogP 2.96, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Clc1cccc(/C=N/Nc2nnc(Cl)c3ccccc23)c1
InChIKey: RKMAFNOHYOPCMP-GIJQJNRQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIKey: AYKLMSRQJDDKOK-SSDVNMTOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.4, ALogP 1.36, HBA 7, HBD 2, PSA 107.48, QED 0.54
Compound (SMILES): Cc1c(Nc2cc(=O)oc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: ZIGWZRGTVKCYGF-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 347.37, ALogP 3.33, HBA 6, HBD 1, PSA 69.17, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC
InChIKey: XATMZJJLIJHPLR-REZTVBANSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.35, ALogP 0.32, HBA 11, HBD 2, PSA 155.57, QED 0.46
Compound (SMILES): CCN1CCN(/C=N/c2nc(C)cs2)CC1
InChIKey: GCJKLLKTXJDCLZ-FMIVXFBMSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.36, ALogP 1.75, HBA 4, HBD 0, PSA 31.73, QED 0.59
Compound (SMILES): Sc1nncn1/N=C/c1ccccc1
InChIKey: SOJDFRMKXRGAEQ-IZZDOVSWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 204.26, ALogP 1.45, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1
InChIKey: GJNJHDVQMQUESG-DJKKODMXSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 387.24, ALogP 3.18, HBA 5, HBD 1, PSA 67.99, QED 0.55
Compound (SMILES): Nc1ccccc1C(=O)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIKey: BSDPLZFQYYDTBA-HIXSDJFHSA-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 375.48, ALogP 1.55, HBA 5, HBD 2, PSA 73.96, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)c(C)c1
InChIKey: WYSOHZBKSQUQMK-VULFUBBASA-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 411.51, ALogP 4.63, HBA 5, HBD 1, PSA 72.17, QED 0.39
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1ccc2c(c1)OCCO2
InChIKey: KUWMZQWBYDOBHB-KFQQWABASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.34, ALogP 2.93, HBA 6, HBD 2, PSA 86.33, QED 0.39
Compound (SMILES): CC1CCCC(/C=N/c2ccccc2C(=O)O)=C1O
InChIKey: XOFSAXRUSJTTMT-CXUHLZMHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.31, ALogP 3.72, HBA 3, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): COc1c(/C=N/NC(=O)c2ccccc2O)c(CCN(C)C(C)=O)cc2c1OCO2
InChIKey: KLJKYXJKBRDKIO-SSDVNMTOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.43, ALogP 1.91, HBA 7, HBD 2, PSA 109.69, QED 0.53
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cccn2C)cc1
InChIKey: AKRBSJVEQVHGJV-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2221.6 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.34, ALogP 1.9, HBA 4, HBD 2, PSA 58.42, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/CCc2ccccc2)cc1
InChIKey: QPPNIQMNSLTBNG-FOWTUZBSSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 30.57 nM (pChEMBL 7.510000228881836)
Descriptors: MW 225.29, ALogP 3.05, HBA 2, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): COc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1
InChIKey: CFFWGZGPXQFWCK-VXLYETTFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 2.95, HBA 5, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): Cc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1
InChIKey: SCYWEYFTRDVNBQ-GBLDUJJRSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 5433 nM (pChEMBL 5.260000228881836)
Descriptors: MW 414.47, ALogP 2.93, HBA 6, HBD 3, PSA 108.37, QED 0.31
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1c[nH]c2ccccc12
InChIKey: DXDBYMGKDVAENI-WSDLNYQXSA-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 368.82, ALogP 3.69, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C(\C)c2cccc(OC)c2)cc1
InChIKey: OAIKJZOOHJANQQ-RCCKNPSSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 3.7, HBA 4, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
InChIKey: NQQPDKZDPOJVPN-HNENSFHCSA-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 415.45, ALogP 2.39, HBA 7, HBD 0, PSA 111.64, QED 0.37
Compound (SMILES): OCC/N=C(/C=C(\O)c1ccccc1)C(F)(F)F
InChIKey: IUTKNXMOANCAHZ-IYUHHCAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.23, ALogP 2.58, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1
InChIKey: MGNFPRKOGRPBPM-AWNIVKPZSA-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 232.24, ALogP 1.28, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): Cn1/c(=N\C(=O)COc2ccccc2)sc2ccccc21
InChIKey: ZLFDOIMWHCHRDZ-WUKNDPDISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 2.75, HBA 4, HBD 0, PSA 43.59, QED 0.75
Compound (SMILES): Cn1c(Cl)c(/C=N/OC(=O)c2ccccc2Cl)c2ccccc21
InChIKey: PMMKGYYYYJGQCO-KEBDBYFISA-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 347.2, ALogP 4.68, HBA 4, HBD 0, PSA 43.59, QED 0.39
Compound (SMILES): O/N=C/c1c[nH]c2ccccc12
InChIKey: BWEFEUTYNRSOKX-IZZDOVSWSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 160.18, ALogP 1.98, HBA 2, HBD 2, PSA 48.38, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C1CC12CCC2
InChIKey: BDQHXFXNYXMSEV-CXUHLZMHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.74, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(=C/c2ccccc2)CCO)ccc1O
InChIKey: RKBLWHATUCKSIA-NWDFCGOISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 2.32, HBA 5, HBD 3, PSA 91.15, QED 0.41
Compound (SMILES): CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: XNNRMSXIGJBYEO-OBGWFSINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.49, ALogP 3.99, HBA 5, HBD 1, PSA 101.67, QED 0.25
Compound (SMILES): CC1(C)OC(=C/C=N/c2ccc(Cl)cc2)OC1(C)C
InChIKey: JHLMJDYXOXCYRG-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.77, ALogP 4.49, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2
InChIKey: BZVPCHAAWZDASC-OVCLIPMQSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 232.33, ALogP 2.49, HBA 2, HBD 1, PSA 41.46, QED 0.59
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: UOLFMAZZLSIHFB-CCEZHUSRSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.85, ALogP 4.38, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: JZCUQOFLXCTEPC-HZHRSRAPSA-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 383.41, ALogP 3.4, HBA 6, HBD 2, PSA 92.4, QED 0.41
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: UUWRNRXRVMAYBZ-BRJLIKDPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.47, ALogP 5, HBA 6, HBD 2, PSA 75.61, QED 0.38
Compound (SMILES): CCOC(=O)C1/C(=N\O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)c(OC)c1
InChIKey: ZNVQSMZKLSSQDP-XKZIYDEJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.46, ALogP 2.13, HBA 9, HBD 2, PSA 123.88, QED 0.39
Compound (SMILES): COCCNC(=O)C(=O)N/N=C/c1ccccc1C(F)(F)F
InChIKey: XOQHPNBVNULJOQ-QGMBQPNBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.27, ALogP 0.92, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccn2C)[nH]n1
InChIKey: ZFSQBPVIFJMVAA-KPKJPENVSA-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 231.26, ALogP 0.82, HBA 4, HBD 2, PSA 75.07, QED 0.61
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2o1
InChIKey: KKLCJVQEAOLJEV-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 3.38, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): COc1ccc(CC/N=C2/SCC(=O)N2C)cc1OC
InChIKey: UELOMQUHLVFCPE-CCEZHUSRSA-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 294.38, ALogP 1.81, HBA 5, HBD 0, PSA 51.13, QED 0.83
Compound (SMILES): CN(C)/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: CATHMCNWQJTHEW-SDNWHVSQSA-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 233.31, ALogP 1.42, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): C/C(=N\O)C(C)(C)NC(=O)Nc1ccc(Cl)cc1
InChIKey: QXWUNSOGVKRESQ-LZYBPNLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.73, ALogP 3.09, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1
InChIKey: SSVZJASXTFZHDH-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.51, ALogP 3.84, HBA 6, HBD 1, PSA 94.06, QED 0.26
Compound (SMILES): CO/N=C(/CS(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1Cl
InChIKey: GZUJTINYQUYPAL-SILNSSARSA-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 406.72, ALogP 4.61, HBA 4, HBD 0, PSA 55.73, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2
InChIKey: FXGPZKOMGUCXQE-GIJQJNRQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.37, ALogP 3.53, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIKey: UAGUEUDMZQXUQE-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.51, ALogP 4.17, HBA 7, HBD 1, PSA 103.06, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccc(C)s1
InChIKey: JAWFYISTHHZGSC-LDADJPATSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 298.41, ALogP 3.7, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1Cl
InChIKey: CXJXCEMGMLZVRW-HMMYKYKNSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.8, ALogP 3.33, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccncc2)c(C)o1
InChIKey: QAADXJJYJXLDIY-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.27, ALogP 2.06, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: NCONQZSJSJJAMU-MVUNRXBLSA-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 439.47, ALogP 4.61, HBA 6, HBD 2, PSA 92.93, QED 0.14
Compound (SMILES): C/C(=N\Nc1nnc(C)c(O)n1)C(=O)O
InChIKey: NZSYRPJMGWWXKA-ONNFQVAWSA-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.18, ALogP -0.24, HBA 7, HBD 3, PSA 120.59, QED 0.47
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cc1cccn1C
InChIKey: UNHWOROYQCSSHY-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.35, ALogP 2.09, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LDXVKJDXFWSIAH-UYRXBGFRSA-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 344.8, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)C2CC2)cc1
InChIKey: VMALCGMTSGWLKL-NTEUORMPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.95, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Cn1c2c([n+]([O-])c1-c1ccccc1)CCC/C2=N/O
InChIKey: VKWISRPHBHBRKI-PTNGSMBKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 1.84, HBA 4, HBD 1, PSA 64.46, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1
InChIKey: DTDCYVFTPDCUOC-ISLYRVAYSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.39, ALogP 3.44, HBA 4, HBD 0, PSA 55.73, QED 0.82
Compound (SMILES): Clc1ccc(/C=N\Nc2ccccc2)cc1
InChIKey: YUGRBSKLCJEILG-GDNBJRDFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.7, ALogP 3.79, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2cccc(Cl)c2C)N(C)C1=O
InChIKey: VLQHXQRTOROOIK-SDXDJHTJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.85, ALogP 2.74, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2C)cc1
InChIKey: GGGHMCKWDHQZLC-CIAFOILYSA-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 335.41, ALogP 3.95, HBA 3, HBD 2, PSA 66.48, QED 0.55
Compound (SMILES): C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: BNXSGNDGMNHMFK-OEAKJJBVSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 428.45, ALogP 1.29, HBA 11, HBD 1, PSA 131.14, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)cc2OC)c1
InChIKey: DUZAXMXMZUPHLQ-WSDLNYQXSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.4, ALogP 2.87, HBA 6, HBD 2, PSA 97.83, QED 0.49
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIKey: IVHPZYYOEFYKPQ-DQRAZIAOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.47, ALogP 3.75, HBA 5, HBD 1, PSA 79.2, QED 0.72
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1
InChIKey: UZZQSMWNJQJJKG-NWLDUTIYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(CNc1nnc(O)nc1O)N/N=C/c1cccnc1
InChIKey: FXXOWYCAHJYMAU-LHHJGKSTSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 289.25, ALogP -0.76, HBA 9, HBD 4, PSA 145.51, QED 0.41
Compound (SMILES): CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: AXAXXQZQHIVCPR-MFKUBSTISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.35, ALogP 4.98, HBA 4, HBD 2, PSA 62.72, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1Cl
InChIKey: WWFGIHVYRFFJLK-LZYBPNLTSA-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 322.77, ALogP 4.35, HBA 5, HBD 1, PSA 75.73, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)o1
InChIKey: PZKWFSZIEKIXOV-OVCLIPMQSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.28, ALogP 2.57, HBA 5, HBD 1, PSA 97.74, QED 0.53