lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C)CCS(=O)(=O)C3)CC2)cc1OC
InChIKey: MHCDPMNBWARIMS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.57, ALogP 0.8, HBA 7, HBD 1, PSA 119.08, QED 0.67
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)c1
InChIKey: NJFMWLUSPFROHF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.51, ALogP 5.23, HBA 5, HBD 1, PSA 76.36, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: HRLRDIXRNYARSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 3.19, HBA 6, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): COC(=O)c1c(C)nc(O)nc1SCc1cccc2ccccc12
InChIKey: MEEXXHYGHZMQIR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.4, ALogP 3.72, HBA 6, HBD 1, PSA 72.31, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: ZLVBNFAKYVTWEU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.43, ALogP 1.24, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCCO4)[nH]c3c2c(=O)n(C)c(=O)n3C)c1O
InChIKey: XJIJJOKLZSSUDQ-UHFFFAOYSA-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 483.5, ALogP 2.53, HBA 10, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1
InChIKey: VIBIYNAJJPIPSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 2.12, HBA 5, HBD 1, PSA 71, QED 0.92
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1
InChIKey: FYIPTLJERPYMPF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.55, ALogP 4.61, HBA 6, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: XCPXLPAJFDXQSJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 3.57, HBA 6, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1F
InChIKey: AKUWWGWZTWDKQQ-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 330.32, ALogP 2.25, HBA 7, HBD 0, PSA 78.61, QED 0.68
Compound (SMILES): O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NCERYNQVHFDRME-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.86, ALogP 4.39, HBA 6, HBD 1, PSA 107.13, QED 0.49
Compound (SMILES): CN1CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MLWPMNPWPULRKL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.44, ALogP 0.5, HBA 4, HBD 2, PSA 79, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c(Nc2ccccc2)c([N+](=O)[O-])c1=O
InChIKey: CZKDTFACTAFACK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.23, ALogP 0.73, HBA 6, HBD 2, PSA 110.03, QED 0.63
Compound (SMILES): Cc1c(C(=O)C(=O)NCc2cccs2)c2ccccc2n1C
InChIKey: ARGSQLKEDIFCQD-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 312.39, ALogP 3.05, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): O=C(N1CCN(c2ccc(F)cc2)CC1)C1(c2cccs2)CCOCC1
InChIKey: AMXAVICFAMKKHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.48, ALogP 3.28, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(NN)c12
InChIKey: VHWNARFLVWATEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.34, ALogP 2.38, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2o1)c1ccccc1
InChIKey: WPGLXMDYJLUIJR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.28, ALogP 3.47, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: NAKJRDICKWRZKY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 4.17, HBA 7, HBD 1, PSA 102.01, QED 0.47
Compound (SMILES): CCc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)cc1
InChIKey: NWOWEULXMDFMRP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.44, ALogP 3.24, HBA 6, HBD 1, PSA 85.57, QED 0.51
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1
InChIKey: PFYCQFDLNPOOHJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3571.67 nM (pChEMBL 5.447000026702881)
Descriptors: MW 377.51, ALogP 2.69, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(O)nc2cc1OC
InChIKey: SCEMVFGLXPSCIH-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 452.56, ALogP 4.02, HBA 9, HBD 1, PSA 98.42, QED 0.6
Compound (SMILES): CCc1cccc(C)c1NC(=O)Cn1nnc(-c2nc(-c3ccccc3F)no2)c1N
InChIKey: GJHRBMWNSSBTNN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.44, ALogP 3.23, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)cc(OC)c1
InChIKey: TVBSEIAGYKXQKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 422.36, ALogP 4.13, HBA 8, HBD 1, PSA 87.5, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1OC
InChIKey: UAAMCCFTNYAEKM-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 401.47, ALogP 4.51, HBA 5, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F
InChIKey: PMQUVOBMDMJYTD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.47, ALogP 2.75, HBA 6, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1ccc(F)cc1F
InChIKey: VYQHYQUAXBSBMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.46, ALogP 3.18, HBA 6, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): CCOC(=O)C1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F
InChIKey: LOOQTTYPKKVXJT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.45, ALogP 3.41, HBA 7, HBD 0, PSA 99.21, QED 0.43
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1Oc1ccccc1
InChIKey: ZURKGCGPTUUAQN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP 3.59, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1ccnc1
InChIKey: BQOFGKPHQYUFBI-VBKFSLOCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.52, ALogP 2.82, HBA 6, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1
InChIKey: RKIDQOJXEHEKOH-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 375.39, ALogP 2.41, HBA 8, HBD 0, PSA 91.9, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2S/C1=C/Nc1cccc(Cl)c1
InChIKey: JUATYUIPUIQTHK-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.79, ALogP 4.34, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1nc(-c2ccccc2C)oc1C
InChIKey: HZSQFBFWBJZHCE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.43, ALogP 5.49, HBA 6, HBD 0, PSA 70.4, QED 0.37
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIKey: IGBXDIZRORIMIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.29, ALogP 3.91, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)c2ccccc2)csc1C
InChIKey: PJLIQZJJFXCZPW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 311.38, ALogP 2.64, HBA 5, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=c1c(Cl)c(N2CCN(c3ccccc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: QSPLJETXFZGHFQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.98, ALogP 4.15, HBA 5, HBD 0, PSA 41.37, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(N(C)Cc3ccccc3)s2)cc1
InChIKey: FNQCWDFSRFYCEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.45, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.72
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2n1
InChIKey: IKKDCAUFARXLAG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.38, ALogP 3.07, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): CCCc1ccc(OC(=O)CSc2nnc(-c3cccs3)o2)cc1
InChIKey: GBUMZEHKBAQFBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.46, ALogP 4.45, HBA 7, HBD 0, PSA 65.22, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)on2)c1
InChIKey: ZVHPOYDXOWBWFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.4, ALogP 2.27, HBA 5, HBD 1, PSA 92.51, QED 0.87
Compound (SMILES): CN(C)/C=C(\c1cnc(Cl)s1)S(=O)(=O)c1ccccc1
InChIKey: PBCRZOFBKMLJEZ-FMIVXFBMSA-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 328.85, ALogP 3.13, HBA 5, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): NC(=O)CSc1nnc(-c2ccoc2)o1
InChIKey: CFIBFLNHNYTZDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 225.23, ALogP 0.91, HBA 6, HBD 1, PSA 95.15, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MWRGQAMZCDTUAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)C(c1ccccc1)N1CCCCC1
InChIKey: YHAPKGVGAGARFK-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 301.42, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=c1cc(CN2CCc3ccccc3C2)nc2sccn12
InChIKey: JDWUNTIWAMPWHO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.38, ALogP 2.31, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1
InChIKey: BJYVWVXOWCPMDG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.48, ALogP 3.93, HBA 7, HBD 1, PSA 97.8, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CC2NCCNC2=O)c1
InChIKey: CMYNDEUZCVIRCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.3, ALogP 0.41, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)s1
InChIKey: JQXABDPUKFPVEW-FMIVXFBMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.52, ALogP 3.08, HBA 7, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): CC(NC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)c1ccccc1
InChIKey: WQZMVSDWWOWSNH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 4.19, HBA 5, HBD 1, PSA 68.4, QED 0.46
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1
InChIKey: WVCNYUFNRBOQCW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.65, ALogP 4.51, HBA 8, HBD 1, PSA 110.6, QED 0.35
Compound (SMILES): O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1C1CCCCC1
InChIKey: ABHPNTWSMRGXRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.4, ALogP 1.39, HBA 6, HBD 1, PSA 76.56, QED 0.88
Compound (SMILES): C=CCNC(=O)C1CCN(c2nc(C)cc(-c3ccccc3)n2)CC1
InChIKey: TYAQBFYQXNIDBA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.44, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): Cc1cccc(CN(C)CCc2ccccn2)c1
InChIKey: DRXCKFKJCBLSLA-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 240.35, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: OKXNILUHLZRVCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.3, ALogP 3.39, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): c1ccc2nc(N3CCOCC3)cnc2c1
InChIKey: GPKFGQYQTYQRCP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.26, ALogP 1.47, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1
InChIKey: RYVQRYUXUQZUPT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.98, ALogP 3.07, HBA 6, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1
InChIKey: DVTLQDKKTSMLFA-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 390.54, ALogP 3.21, HBA 8, HBD 2, PSA 89.19, QED 0.75
Compound (SMILES): CC(C)CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
InChIKey: OYUUSFWYOYPAGW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 342.4, ALogP 1.4, HBA 3, HBD 3, PSA 94.3, QED 0.69
Compound (SMILES): NC(=O)[C@@H]1CCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1
InChIKey: IRCXMLJPKJZBFP-AVGNSLFASA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 606.33, ALogP -1.57, HBA 9, HBD 7, PSA 243.09, QED 0.11
Compound (SMILES): CC(Cc1ccccc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GJHSQUFCZAEEOC-FMIVXFBMSA-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 310.35, ALogP 3.36, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(NCCCc1ccccc1)c1nn(-c2ccccc2F)nc1CO
InChIKey: RFSPICDDBFHQDO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.39, ALogP 2.26, HBA 5, HBD 2, PSA 80.04, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: HBBRIHIIXPWUFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.87, ALogP 5.86, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccccc3)ccc21
InChIKey: AGCAVDGYZZYLSK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.48, ALogP 2.47, HBA 6, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): Cn1c(=O)cc(OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: UEYYCTANWBRPLJ-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 377.44, ALogP 2.27, HBA 5, HBD 0, PSA 54.78, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc2c(c1)OCO2
InChIKey: CIUUDCOYHBMQHM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.36, ALogP 2.87, HBA 6, HBD 1, PSA 94.57, QED 0.85
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC1CC1
InChIKey: YKERGZOQOSRMEP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.37, ALogP 3.12, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc(-n2nc3ccc(NS(C)(=O)=O)cc3n2)cc1Cl
InChIKey: GKBSHHHDAPJWJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.8, ALogP 2.45, HBA 6, HBD 1, PSA 86.11, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)CC(=O)O
InChIKey: RRRCOFGAVLHKQY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.89, ALogP 2.19, HBA 5, HBD 1, PSA 108.82, QED 0.77
Compound (SMILES): CCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: JBWMLZHDZRLPEX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.34, ALogP 2.81, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1
InChIKey: DDYGZGMTWMFEHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.3, ALogP 4.09, HBA 5, HBD 0, PSA 57.53, QED 0.52
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(Cl)cc3c2=O)cc1
InChIKey: DUPPVLSNXJKNQR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.93, ALogP 4.82, HBA 6, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): COC(=O)c1ccc(NCC(=O)c2ccccc2)cc1
InChIKey: UGCZUTLGRZMATM-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.3, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)c(C)c1
InChIKey: VCQCMNGNJPRHPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.53, ALogP 4.74, HBA 6, HBD 1, PSA 92.62, QED 0.37
Compound (SMILES): CCOC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: BQSCQVJZLOOPSR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 2.03, HBA 7, HBD 0, PSA 106.82, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: BRNYPGKRVAGRFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.5, ALogP 4.44, HBA 6, HBD 1, PSA 68.52, QED 0.38
Compound (SMILES): COc1ccc(C(=O)CC2(CC(=O)c3ccc(OC)cc3)C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: BPDVQKJYEDXLTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.46, ALogP 2.59, HBA 7, HBD 0, PSA 110.29, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl
InChIKey: BEGKFDPUBVELIU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.14, ALogP 3.65, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COCc1c(C#N)c(NCc2cc(OC)c(OC)c(OC)c2)nc(C)c1[N+](=O)[O-]
InChIKey: UFAPJKMCCIXKKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.41, ALogP 2.95, HBA 9, HBD 1, PSA 128.77, QED 0.5
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)c1
InChIKey: NAYNMPJSGOXSKB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.5, ALogP 3.29, HBA 8, HBD 3, PSA 110.53, QED 0.47
Compound (SMILES): COc1ccc(/C=C(\C#N)C(N)=O)c(OC)c1
InChIKey: WPPQGZFEWZSGOX-WEVVVXLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.24, ALogP 1.1, HBA 4, HBD 1, PSA 85.34, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C2(CCCCCC2)OC1=O
InChIKey: RTIMPHCQYUVFBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.37, ALogP 4.61, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)sc2c1CCC2
InChIKey: KXCWCCOZLJZROM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 4.2, HBA 9, HBD 1, PSA 103.55, QED 0.39
Compound (SMILES): CC(C)C(=O)Nc1nnc(CCN2CCOCC2)s1
InChIKey: GCDLNIVMNAXQAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.38, ALogP 1.01, HBA 6, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): Cc1ccc2c(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1
InChIKey: DINFBIHQBARJSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.41, ALogP 3.26, HBA 6, HBD 1, PSA 87, QED 0.64
Compound (SMILES): O=Cc1cccn1-c1ccc2ccccc2c1
InChIKey: JXZGHRSZIIBRJQ-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 221.26, ALogP 3.44, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): Cc1ccnc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn12
InChIKey: NJUSPWQCYVJTRG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.36, ALogP 1.53, HBA 6, HBD 0, PSA 66.63, QED 0.71
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C
InChIKey: XVAKBFGFQSCBJZ-UYRXBGFRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.49, ALogP 4.96, HBA 5, HBD 2, PSA 100.03, QED 0.4
Compound (SMILES): CC(CNC(=O)c1cc(COc2c(F)cccc2F)on1)Oc1cccnc1
InChIKey: LUECQXOWKIHJRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.36, ALogP 3.12, HBA 6, HBD 1, PSA 86.48, QED 0.64