lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1C
InChIKey: JBGBOCOOARBZFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.46, ALogP 4.1, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): c1cnc2c(SCc3ccc(-c4nnco4)cc3)cccc2c1
InChIKey: IJKHJBCSUSVXRK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 4.58, HBA 5, HBD 0, PSA 51.81, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)c1ncn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: DUTLNINVSOPWDM-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 321.36, ALogP 3.38, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2ncccc2O)cc1.Cl
InChIKey: FMSVGMBKJWKRLK-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 227.31, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): CCOP(=S)(OCC)SCC(=O)NC(C(=O)O)C(C)C
InChIKey: BAKCYWKIVVXZNA-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 343.41, ALogP 2.24, HBA 6, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): Cc1noc(C)c1COc1ccc2ccc(=O)oc2c1
InChIKey: MSXDLPJTYVZYDB-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 271.27, ALogP 2.98, HBA 5, HBD 0, PSA 65.47, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(cnn2C)c2ccccc21
InChIKey: GTQHTKGPZRFLLM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.27, ALogP 1.91, HBA 4, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XUFQZHPGELPOMD-INIZCTEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.47, ALogP 3.55, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cnccn1
InChIKey: IEEGNNRSPRBNPW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.24, ALogP 3.2, HBA 5, HBD 2, PSA 97.12, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4C4CN(C)CCC43)cc2)cc1.Cl
InChIKey: HJNFDFPTUAILBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.61, ALogP 4.79, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1
InChIKey: RGWCRAXTTDLVLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.64, ALogP 4.65, HBA 7, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1)c1nn(-c2ccccc2)c(N)c1C#N
InChIKey: DXMUXLUTHQVNME-CJLVFECKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.61, ALogP 5.28, HBA 9, HBD 1, PSA 141.04, QED 0.26
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
InChIKey: CWPZSHSISUCXSC-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 373.41, ALogP 2.93, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WSAXPNALGWKOLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.93, ALogP 4.91, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)c1
InChIKey: XZUXAFOMIZNOEV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.52, ALogP 2.97, HBA 7, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1nnc(-c2ccccc2)cc1O
InChIKey: HPNLEUANQIRTMD-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 276.3, ALogP 3.08, HBA 4, HBD 1, PSA 63.08, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)NC1CCCCCCC1
InChIKey: NPWMGYZRZUHJCY-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 261.36, ALogP 3.54, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccccc3)cc2)cc1OC
InChIKey: ZVESEKVOHXVQQM-OQLLNIDSSA-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 426.48, ALogP 4.6, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: JXHUEVVJZPNYSW-QPJJXVBHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.94, ALogP 3.42, HBA 4, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: CRWWOGFLYXCQOF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 2.69, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CCOC(=O)C1C(c2ccccc2)N=C(S)NC1(C)O
InChIKey: SEBOOWFVVOJZRZ-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 294.38, ALogP 1.5, HBA 5, HBD 3, PSA 70.92, QED 0.58
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCOc1ccccc1Cl
InChIKey: CMSITTXSBBJMAO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.86, ALogP 3.88, HBA 4, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc(Br)cc2Cl)C1=O
InChIKey: AINDWYSTIJMWNY-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 389.68, ALogP 3.59, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1
InChIKey: KSAAXJRGUIEHCC-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 348.86, ALogP 2.45, HBA 3, HBD 4, PSA 65.19, QED 0.49
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: BXUSITOYAPIQAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 3.1, HBA 5, HBD 1, PSA 96.04, QED 0.65
Compound (SMILES): COc1cc(NC(=O)C2CCCN2C(=O)C2CCC(C)CC2)cc(OC)c1OC
InChIKey: DVIIFMCOXTZHTI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.51, ALogP 3.47, HBA 5, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1
InChIKey: QWLDFXSJCCEOHV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.16, ALogP 2.53, HBA 4, HBD 2, PSA 54.77, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1Br
InChIKey: ORXWOEFOJCLLBP-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 465.33, ALogP 3.78, HBA 5, HBD 2, PSA 97.64, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(/C(O)=C(/C([S-])=Nc2ccccc2)[n+]2ccccc2)c1
InChIKey: IDOFYHSPXZRRGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.43, ALogP 4.04, HBA 5, HBD 1, PSA 79.61, QED 0.14
Compound (SMILES): O=C(C1CCCO1)N1CCN(c2ccccn2)CC1
InChIKey: IGEAOEFDPIDREO-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 261.32, ALogP 0.91, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21
InChIKey: VVIWGRCDDROYCW-WOJGMQOQSA-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 397.5, ALogP 3.88, HBA 5, HBD 0, PSA 62.62, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)O)nn3)c2)nn1.Cl
InChIKey: WAWCNQZAFOLTTE-MLGYITDRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 689.73, ALogP 3.26, HBA 12, HBD 4, PSA 193.38, QED 0.15
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(N)cc3)nc2c1
InChIKey: HKZKSLMDWRZRAM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccc(OC)cc2)cc1
InChIKey: ZWTMGYKGYNZKEH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nccs1
InChIKey: ZPICZMUQJSKGRB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.55, ALogP 3.44, HBA 8, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(C)N1CCN(C/C=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: DZMXTWOUUSCYTR-MLBSPLJJSA-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 413.95, ALogP 4.01, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cccc(F)c1
InChIKey: CZKMUBPLJBMKHE-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 310.38, ALogP 3.7, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): FC(F)(F)c1nnc2n1N=C(c1cccs1)CS2
InChIKey: CSDIXWNJKRCNBG-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 290.3, ALogP 2.72, HBA 6, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c1
InChIKey: VSTCJSDHMGSFMA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.33, ALogP 2.18, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): CCc1n[nH]c2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: QJUCTFVEAOUASV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.45, ALogP 2.73, HBA 6, HBD 2, PSA 117.26, QED 0.83
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2c1S(=O)(=O)N1CCCCC1
InChIKey: MORCPLVPSLKXIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.6, ALogP 3.2, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): COc1ccc(-c2c3c(nc4sc5c(Cl)nc(C)nc5c24)CCC3)cc1
InChIKey: JWKIRQKFOZBGAU-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 381.89, ALogP 5.37, HBA 5, HBD 0, PSA 47.9, QED 0.44
Compound (SMILES): Nc1nsnc1C(=O)NCCO
InChIKey: UUKAZDJPCDEHNH-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 188.21, ALogP -1.16, HBA 6, HBD 3, PSA 101.13, QED 0.56
Compound (SMILES): CN(C)c1ccc(P(=O)(OC2CCCCC2)C(O)c2ccccn2)cc1
InChIKey: GCMIHAVVZNZNBT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.42, ALogP 4.09, HBA 5, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1
InChIKey: FIBIXBNCFYPTTI-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 353.45, ALogP 4.08, HBA 4, HBD 1, PSA 50.53, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1C
InChIKey: WMKPTGOSRIGQDX-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.61, ALogP 4.95, HBA 5, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: HCZWMMRGUQODRX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.38, ALogP 5.2, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): COc1cc(SC)ccc1C(=O)NC(C)C
InChIKey: UFUJQWNPKJAKMR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 239.34, ALogP 2.56, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1c(O)ccc2cnn(-c3ccccc3C)c(=O)c12
InChIKey: IDHWIZWDXSLZJI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.3, ALogP 2.41, HBA 5, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cn2nc(C(F)F)cc2C(F)F)cc1
InChIKey: RWOJVZNUCLVYOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.36, ALogP 3.98, HBA 6, HBD 1, PSA 48.53, QED 0.55
Compound (SMILES): O=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1
InChIKey: BVIPZHBRIXVNFK-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 339.45, ALogP 4.12, HBA 5, HBD 2, PSA 46.06, QED 0.69
Compound (SMILES): CCOc1cccc(OCCCCN2CCOCC2)c1
InChIKey: KOCYLICANYDXIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.38, ALogP 2.58, HBA 4, HBD 0, PSA 30.93, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)c1
InChIKey: ONKFNPXZADXJEQ-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 420.39, ALogP 3.33, HBA 6, HBD 1, PSA 77.75, QED 0.69
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1
InChIKey: OOXVVQWCARXVNF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.22, ALogP 4.73, HBA 5, HBD 0, PSA 51.81, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1
InChIKey: LWSIEVNDDLEZTN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 418.55, ALogP 4.15, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): C=CCOc1ccc(Br)cc1CNCC.Cl
InChIKey: WAJJWQPZCGWKBI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71550 nM (pChEMBL 4.144999980926514)
Descriptors: MW 270.17, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(F)cc1)C2
InChIKey: SXIFJYDKQDRSIW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.37, ALogP 3.18, HBA 4, HBD 1, PSA 68.39, QED 0.67
Compound (SMILES): CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: LMMSCJMQRKXZQB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.54, ALogP 3.89, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(-n3cccn3)n2)cc1
InChIKey: UYOASPKPKZVTGY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 257.32, ALogP 3, HBA 5, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1cccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: XQJKJVFVLPXXTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.43, ALogP 2.88, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cccs1)C1CCCC1
InChIKey: DQNHGNSGJKETDJ-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 300.43, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1
InChIKey: ZFNHJDXRLUUVJH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.53, ALogP 3.97, HBA 4, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIKey: SUZNLZIVMAYGRL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 0.92, HBA 8, HBD 1, PSA 106.84, QED 0.55
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(C)cc3)ccc21
InChIKey: WHDYYFBXXCCNBV-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 429.54, ALogP 1.93, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1
InChIKey: SFHZBMUHVBHBQH-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 416.41, ALogP 3.12, HBA 7, HBD 1, PSA 127.05, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCC(=O)N2CCOCC2)c1Cl
InChIKey: GRTZJHGGZAXRRA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.86, ALogP 2.45, HBA 6, HBD 0, PSA 68.21, QED 0.61
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: BSEYQWSYIXNDMN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 305.13, ALogP 4.07, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(COC(=O)C1CCCC1)c1ccc(OC(F)F)cc1
InChIKey: MHERCEKEGNPUKX-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 298.29, ALogP 3.2, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NC(C)C2CC3CCC2C3)ccc1OC
InChIKey: XENMXNXHQDFLNU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.64, ALogP 4.46, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl
InChIKey: DNWXOKAEYHYWCF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.26, ALogP 5.08, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(O)nc2c1
InChIKey: NVLLWHAYXNBOKG-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 428.54, ALogP 4.55, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QGWDYPREORDRIT-DGRUGRQQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.68, ALogP 6.62, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): c1ccc2sc(N3CN(CCN4CCOCC4)CN(c4nc5ccccc5s4)C3)nc2c1
InChIKey: NBNCKZIPBIOEPD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.64, ALogP 3.74, HBA 9, HBD 0, PSA 47.97, QED 0.44
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)CNC(=O)c1ccc(Br)o1
InChIKey: ZHRVQHFKRCGWEQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.25, ALogP 2.29, HBA 5, HBD 1, PSA 88.85, QED 0.75
Compound (SMILES): CN(Cc1ccco1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: QPMZOROFDNIDBJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.49, ALogP 2.32, HBA 7, HBD 1, PSA 114.76, QED 0.44
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccccc1F
InChIKey: XFMDQTVFTMHMMS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.51, ALogP 3.98, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): CS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIKey: XBNWUTUHUALYHM-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 263.7, ALogP 1.19, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N(C)Cc2ccccc2)cc1
InChIKey: UJUNFCIYFKRCQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.44, ALogP 3.11, HBA 5, HBD 2, PSA 104.39, QED 0.59
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: ICTBRAWGEXCUJI-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 310.38, ALogP 3.56, HBA 5, HBD 0, PSA 52.08, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: VOHCQGMRJCPAKJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  43804 nM (pChEMBL 4.357999801635742)
Descriptors: MW 359.39, ALogP 4.97, HBA 4, HBD 1, PSA 77.17, QED 0.41
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(Cl)cc1)=N2
InChIKey: MFEIZMHODFOWAT-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.73, ALogP 2.74, HBA 6, HBD 1, PSA 68.39, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)c1
InChIKey: FSIWPSKBRWDXLX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.55, ALogP 3.79, HBA 4, HBD 2, PSA 89.95, QED 0.73
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1
InChIKey: VKBNBFPIOKXPLA-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 433.51, ALogP 3.64, HBA 6, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1
InChIKey: NWEWSQWKNMSBOP-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 245.32, ALogP 2.85, HBA 2, HBD 1, PSA 56.23, QED 0.87
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1)c1ccco1
InChIKey: KFMSRJXWSDAWHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.76, ALogP 4.35, HBA 5, HBD 1, PSA 85.34, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: ZZKATURWFKHQEC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.88, ALogP 3.61, HBA 6, HBD 1, PSA 85.36, QED 0.73
Compound (SMILES): Fc1ccc(COc2ccc3ccccc3c2CNc2nn[nH]n2)cc1
InChIKey: LYKFBTUJYPLKCA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2cccc(C)c2)nc1C
InChIKey: RZXFVLILXHWMDT-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 320.37, ALogP 2.56, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=C(CSC(=S)N1CCSCC1)c1ccccc1
InChIKey: UCYDMBBHUZZDJV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.47, ALogP 2.94, HBA 4, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): Cn1c(C(=O)NC2CCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: BUKAVTPHEXGDDZ-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 323.4, ALogP 2.7, HBA 4, HBD 1, PSA 56.03, QED 0.79
Compound (SMILES): CN1CCC(Nc2ccc(F)c(Cl)c2)CC1
InChIKey: BZJNYLDXTWJKII-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 242.72, ALogP 2.99, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccccc2Cl)c1
InChIKey: UFQMBENFRXQILR-UHFFFAOYSA-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 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69