lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1
InChIKey: PIINAXLADFXBHN-JQIJEIRASA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.44, ALogP 4.88, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1
InChIKey: MEBBNLDOCFYHCB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.52, ALogP 1.96, HBA 9, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): CSc1ccc(CN(C)Cc2nc(O)c3ccccc3n2)cc1
InChIKey: LPSHEKQUEMNYPP-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 325.44, ALogP 3.69, HBA 5, HBD 1, PSA 49.25, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIKey: SMKHWBBDIZIBLD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 218.26, ALogP 2.24, HBA 3, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIKey: BJHXSUFEIRNGIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.83, ALogP 4.45, HBA 6, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC1CCCC1
InChIKey: MKHBCAKXCLGPOJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.28, ALogP 4.36, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: XXIWFCOIDPHWQN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 313.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: RLRGTTLJIJLKIF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.29, ALogP 4.11, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WKQKQEYXBGYQAH-SXYIGIQMSA-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 481.01, ALogP 3.12, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)c([N+](=O)[O-])n1
InChIKey: GFQYKFQVFAOZOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.84, ALogP 4.3, HBA 7, HBD 0, PSA 111.07, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1
InChIKey: CGJWHZBWZGJDFJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.46, ALogP 2.05, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: VTBGWJANGBSBCV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.38, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)no1
InChIKey: YMMCWBBETZGDKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.44, ALogP 4.02, HBA 5, HBD 1, PSA 84.25, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: KFQIHCKPGKIPBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.55, ALogP 4.93, HBA 5, HBD 0, PSA 45.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(F)c2)cn1
InChIKey: AQWIPMQPIPJGHQ-FNORWQNLSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.28, ALogP 2.88, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1
InChIKey: NEPPJVOGOIQHOV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 382.53, ALogP 4.67, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C
InChIKey: YFBOYWRUWBNIKQ-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 343.45, ALogP 3.01, HBA 6, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)O1
InChIKey: VMZQTAYAGNYZQQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.35, ALogP 3.1, HBA 6, HBD 1, PSA 98.48, QED 0.86
Compound (SMILES): Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1
InChIKey: ZUPPXPKPJMJHRI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.43, ALogP 4.63, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1cccc(-c2ccc(C=O)o2)c1
InChIKey: AVRHUFUUKKLAMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.27, ALogP 3.32, HBA 4, HBD 0, PSA 56.51, QED 0.62
Compound (SMILES): CCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1
InChIKey: SOLFDLCGOPQKFA-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 389.41, ALogP 5.52, HBA 5, HBD 0, PSA 86.51, QED 0.3
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1
InChIKey: BIPPZFXUBVLTLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.4, ALogP 4.35, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccs1
InChIKey: XGFUAHZSESDYKW-SSZFMOIBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.45, ALogP 3.44, HBA 5, HBD 1, PSA 92.55, QED 0.48
Compound (SMILES): Cc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12
InChIKey: RIWDNPWRWRQCDB-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 448.52, ALogP 4.64, HBA 6, HBD 0, PSA 67.57, QED 0.43
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C
InChIKey: QSNASKZXAYHZGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.38, ALogP 3.39, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: YLWSYUIFDBSVLQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.33, ALogP 2.22, HBA 6, HBD 0, PSA 106.82, QED 0.21
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1-c1ccccc1
InChIKey: JHWIGFNRLAPJKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 6.12, HBA 6, HBD 1, PSA 81.43, QED 0.36
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(N3CC(C)CC(C)C3)o2)c1
InChIKey: LKFDEPSBDNIXSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 3.92, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: YOZXNYCRIMHVKQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 18065 nM (pChEMBL 4.739999771118164)
Descriptors: MW 400.43, ALogP 5.16, HBA 5, HBD 1, PSA 65.6, QED 0.5
Compound (SMILES): Cl.Oc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1
InChIKey: URSKKBYNXQNSMI-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 375.48, ALogP 3.64, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CCCCCN(C(=O)NC(=O)Nc1cccc(C)c1C)S(C)(=O)=O
InChIKey: GMPTXPWVWJRLOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.46, ALogP 3, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccccc1NC1=Nc2cccc3cccc1c23
InChIKey: JBSAXCNLIBLGIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIKey: AOHMMEBLWDBNPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.54, ALogP 3.91, HBA 5, HBD 1, PSA 87.42, QED 0.49
Compound (SMILES): Cn1c(/C(C#N)=C/Nc2ccccn2)nc2ccccc21
InChIKey: UGVDXDRUTZMVSM-VAWYXSNFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 2.94, HBA 5, HBD 1, PSA 66.53, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C)s2)cc1
InChIKey: IKAJSLFVCPMOCD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.3, ALogP 2.41, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(C(=O)c2ccccc2)o1
InChIKey: IUIBKDKWQPVVPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.57
Compound (SMILES): COc1ccc(C2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: ODZMWPDIMSVFLS-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 360.84, ALogP 4.73, HBA 3, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PRUOQZRMPIEBLB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.77, ALogP 3.69, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIKey: VXCVAVSWQGYCGY-DEDYPNTBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11908 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.49, ALogP 4, HBA 5, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1
InChIKey: NPXANSQLLXOBDH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.44, ALogP 1.97, HBA 8, HBD 0, PSA 95.14, QED 0.5
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1
InChIKey: GNICIHSQNGDNCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 3.96, HBA 5, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1
InChIKey: PCAAPIJWXOJZEZ-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 400.5, ALogP 4.38, HBA 4, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCCc1cc(-c2[nH]nc(C(=O)OCC)c2-c2cscn2)c(O)cc1O
InChIKey: OKVIAYAICWTXBQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.43, ALogP 3.74, HBA 7, HBD 3, PSA 108.33, QED 0.57
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1
InChIKey: PGOFMMVZYQURJA-ZVHZXABRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.54, ALogP 4.9, HBA 6, HBD 1, PSA 71.77, QED 0.42
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)ccc1O
InChIKey: BENCJXKELSLPQJ-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 269.34, ALogP 2.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIKey: FGBWKSPCWOUKID-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 452.31, ALogP 5.63, HBA 4, HBD 1, PSA 72.2, QED 0.32
Compound (SMILES): CCOC(=O)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1
InChIKey: PDENIBCNFNVHFM-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 453.52, ALogP 3.89, HBA 8, HBD 0, PSA 102.6, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIKey: UXJGHPCNZPWWCN-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 405.91, ALogP 3.31, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2cc(OC)ccc2OC)c1
InChIKey: COFAMZLWWRKPKB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.43, ALogP 3.26, HBA 8, HBD 1, PSA 67.63, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)COc3ccccc3)C(C)C)cc2c1
InChIKey: UPZHFVWPNONEJJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.44, ALogP 3.77, HBA 5, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C\N(C(C)=O)c2ccccc2)OC1=S
InChIKey: YSGFYHBMVFGIPZ-FMIVXFBMSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.34, ALogP 2.04, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1
InChIKey: YTPYAEDROVEOLL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.28, ALogP 1.48, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1
InChIKey: MLPUERASAJNOJS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.42, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): Cc1nonc1OCC(C)(COc1nonc1C)NC(=O)c1ccc(Cl)cc1
InChIKey: XLESTTFJTOTJBL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.81, ALogP 2.37, HBA 9, HBD 1, PSA 125.4, QED 0.6
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2c(C)cccc2C)nc1C
InChIKey: YHORFUPUGLEJSR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.4, ALogP 2.87, HBA 6, HBD 1, PSA 77.52, QED 0.85
Compound (SMILES): COc1ccc(Nc2nc(NN)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: LQZRVEWMEHEZEA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.39, ALogP 2.66, HBA 9, HBD 4, PSA 119.24, QED 0.38
Compound (SMILES): CC(Oc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O
InChIKey: MHYSSTVZYVHMHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 1.76, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): O=C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1
InChIKey: SBZHSRVHNWQWKW-JXMROGBWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.72, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1
InChIKey: YZVLTTMYSYJYTQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.5, ALogP 3.64, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1cccc(OP(=O)(Nc2ccccc2)Oc2cccc(OC)c2)c1
InChIKey: QGSISOQHGKBIQO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.36, ALogP 5.38, HBA 5, HBD 1, PSA 66.02, QED 0.53
Compound (SMILES): Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIKey: ZYMKWULJAZHKBF-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.49, ALogP 4.29, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1
InChIKey: INRNUVOUWXMICH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.5, ALogP 5.33, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): COc1ccc(-n2c(CN3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: YNKXQNBEBKTYCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.48, ALogP 3.54, HBA 8, HBD 0, PSA 99.73, QED 0.43
Compound (SMILES): Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LGVNEHHFHWGOFC-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 465.6, ALogP 1.65, HBA 8, HBD 1, PSA 106.42, QED 0.59
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): O=C(COc1ccccc1)NNc1c2ccccc2nc2ccccc12
InChIKey: HQOIOCGVQBGENM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.39, ALogP 3.91, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3cccs3)nn2c1=O
InChIKey: CSYMLDTVWKJDHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.49, ALogP 2.88, HBA 9, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): O/C(=C(\C([S-])=NCc1ccccc1)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: URAPOSTVLFMLTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.93, ALogP 4.72, HBA 4, HBD 1, PSA 36.47, QED 0.23
Compound (SMILES): C=CCn1c(NCc2ccc(OC)cc2O)nc2ccccc21
InChIKey: ZWWVELKZNLFILJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 3.55, HBA 5, HBD 2, PSA 59.31, QED 0.68
Compound (SMILES): CN(C)Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BJYZVDSEQYSSSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.57, ALogP 1.12, HBA 8, HBD 1, PSA 113.84, QED 0.53
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccc(OC(F)F)cc1
InChIKey: GIBCDOJXRFETNY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.36, ALogP 2.17, HBA 6, HBD 2, PSA 110.8, QED 0.33
Compound (SMILES): Cc1cc2nc(C(F)(F)F)nc(O)n2n1
InChIKey: REUSOIJOEHFAIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.14, ALogP 1.16, HBA 5, HBD 1, PSA 63.31, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: AZLSXDRFOWQWMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOC(=O)c1sc2ncnc(O)c2c1C
InChIKey: ZPNFLBDMBNUQAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.27, ALogP 1.88, HBA 6, HBD 1, PSA 72.31, QED 0.81
Compound (SMILES): C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1
InChIKey: ZIMOCVYIDWWKRD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.41, ALogP 2.77, HBA 7, HBD 0, PSA 71.18, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LMIBEDULNDGKHW-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 503.39, ALogP 3.54, HBA 8, HBD 0, PSA 80.28, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2F)CC1
InChIKey: ICDKGFUVZSYIMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.3, ALogP 1.59, HBA 6, HBD 1, PSA 101.94, QED 0.52
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(=O)O)c2)sc2nc3c(cc12)CCCC3
InChIKey: DUQSCZAXIRNPSJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCCCC4)C3)c(C)o2)c1
InChIKey: PTHSETRJGDLJGD-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.55, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NC1CCCC1
InChIKey: YLWUWHPJMVMROJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.34, ALogP 2.16, HBA 5, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): CCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: UFMCIWKBHLCQME-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 326.78, ALogP 3.82, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)Nc1ccc2c(c1)OCCO2
InChIKey: LDLBMUHYOVWZAQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.43, ALogP 2.29, HBA 8, HBD 1, PSA 91.16, QED 0.82