lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1
InChIKey: GHHFVVKDPFUJGT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.32, ALogP 2.82, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CCCCNC(=O)N1c2ccccc2CC1C
InChIKey: DSTZGTMWHFCETE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.33, ALogP 2.95, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(NCc2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c(C)c1
InChIKey: YFAQVEFPABQTOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.55, ALogP 5.31, HBA 7, HBD 1, PSA 79.67, QED 0.38
Compound (SMILES): S=C(NCc1ccco1)Nc1cccc(Cl)c1
InChIKey: XZASDBXSWFBNQH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCC1
InChIKey: XIFXGSOMURVOAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 3.1, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): O=C1C2C3CCC(C3NCc3ccccc3)C2C(=O)N1Cc1ccccc1
InChIKey: RAKHRCAHNDHPHV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C2=NOC3(C2)N(C)c2ccccc2C3(C)C)cc1
InChIKey: JCSBTDYJALPKIB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.57, ALogP 3.97, HBA 5, HBD 0, PSA 62.21, QED 0.72
Compound (SMILES): Oc1ccc(-n2nnnc2SCc2ccccc2Br)cc1
InChIKey: LCHCWLKHJCMKEM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.24, ALogP 3.42, HBA 6, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): COCc1cc(O)n2nc(C(C)(C)C)cc2n1
InChIKey: ZCJXRKIAWOXYMS-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 235.29, ALogP 1.88, HBA 5, HBD 1, PSA 59.65, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1
InChIKey: RTOBUSAORBIRDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 1.61, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): COc1ccccc1CNc1ccc(C(=O)O)cc1
InChIKey: FBEXNBDUERYLOP-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 257.29, ALogP 3.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)S/C(=C/c1ccc[n+](CCO)c1)N2C.[I-]
InChIKey: FSDZBFHULOKDEF-SJDTYFKWSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.42, ALogP 2.82, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)ccc1F
InChIKey: BMTCSDBHFWSQTF-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 320.3, ALogP 2.61, HBA 5, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): Cc1cc(C)cc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1
InChIKey: GVDFDKDEHCKXDH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.39, ALogP 4.34, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SUGUDTJGQZLJCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.51, ALogP 4, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC1(C)C(=O)OC(c2cccn2-c2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1=O
InChIKey: QZDPHUITRFSMAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.44, ALogP 4.53, HBA 6, HBD 0, PSA 91.44, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc(C)c1-c1ccc(C)cc1
InChIKey: BVJCQSJIFGMOTA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.57, ALogP 4.14, HBA 9, HBD 2, PSA 114.3, QED 0.4
Compound (SMILES): O=C(/C=C\c1ccccc1)Nc1nccs1
InChIKey: HKTMXBUQDTYWOK-SREVYHEPSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 230.29, ALogP 2.8, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIKey: AUNYTVRZCBFVRC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.63, ALogP 3.58, HBA 6, HBD 1, PSA 57.58, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccncc2)n1
InChIKey: KSZSEPAWPMTOQV-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 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2ccccc2)c1
InChIKey: AZQCEXCEALQQJH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.41, ALogP 4.21, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)ccc1-n1cnnn1
InChIKey: NYVYBYFREXPLSM-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9940 nM (pChEMBL 5.002999782562256)
Descriptors: MW 544.68, ALogP 4.81, HBA 8, HBD 1, PSA 102.24, QED 0.32
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O
InChIKey: VDZVVLMAGRZCFA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.35, ALogP 1.46, HBA 5, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC2CCCCC2)cc1
InChIKey: RBOATDDKYOQLSM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.46, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O
InChIKey: MVXXUIUQSAQEHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.44, ALogP 3.29, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: DMQCJSQWRZRAFU-RIYZIHGNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1
InChIKey: XJTNLDQBYQXWOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.35, ALogP 2.41, HBA 6, HBD 1, PSA 103.06, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(S)=Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: SUIBKFAHHHZVCF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.78, ALogP 6.12, HBA 4, HBD 2, PSA 59.28, QED 0.21
Compound (SMILES): Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)n1
InChIKey: HDCJGWBYBBLTDR-XNTDXEJSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.38, ALogP 3.63, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): NC(=Nc1cccc(Cl)c1)Nc1nc(O)c2c(n1)CCC2
InChIKey: XRLKIWVBXZGVRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.75, ALogP 2.38, HBA 4, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C
InChIKey: BSOLUFNTHAXSSC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.41, ALogP 2.77, HBA 4, HBD 1, PSA 62.4, QED 0.65
Compound (SMILES): Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1
InChIKey: RMRHNGGKWOPAEI-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 335.41, ALogP 4.76, HBA 4, HBD 0, PSA 49.57, QED 0.65
Compound (SMILES): CCn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1
InChIKey: NDPGBLUZXBKNDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.36, ALogP 3.22, HBA 7, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl
InChIKey: UKPVEHDSFDPUMM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.79, ALogP 2.42, HBA 6, HBD 2, PSA 102.09, QED 0.5
Compound (SMILES): Cn1c2ccc(F)cc2c2ncn(Cc3ccco3)c(=O)c21
InChIKey: ADFPVRVUPUOUEY-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 297.29, ALogP 2.67, HBA 5, HBD 0, PSA 52.96, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1
InChIKey: XWWOVLMXYSDZKT-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 271.2, ALogP 3.34, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): COCCN(C(=O)CC(C)(C)C)c1nnc(-c2cccnc2)s1
InChIKey: QRNYIVUEUTUWMB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.45, ALogP 3.02, HBA 6, HBD 0, PSA 68.21, QED 0.81
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: KSSARSTXGQWVHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.35, ALogP 2.15, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): Cc1noc(C)c1C(c1ccccc1)c1ccccc1
InChIKey: SPKBSTPWEIICEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.34, ALogP 4.47, HBA 2, HBD 0, PSA 26.03, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(=O)c2ccccc2o1
InChIKey: ZQWQMEGGIJJTCN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.49, ALogP 3.61, HBA 5, HBD 1, PSA 96.69, QED 0.69
Compound (SMILES): CC(=O)N(Cc1ccc(Br)cc1)c1cccc(C)c1C
InChIKey: IEUWANROMRCFOH-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 332.24, ALogP 4.62, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12
InChIKey: INUQHBYKWAHONZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.3, ALogP 2.99, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1c(C)noc1C
InChIKey: VSAJCXCOANWJHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.5, ALogP 3.22, HBA 7, HBD 0, PSA 98.94, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cccs1
InChIKey: YSPJYULNIMGRLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.4, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21
InChIKey: UXRRIDYXTYCVLB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.52, ALogP 3.9, HBA 4, HBD 1, PSA 37.27, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ncc(Cl)cc1Cl
InChIKey: XQNPIDJLKFMCLB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.23, ALogP 3.79, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JGQOEUMRTHFUMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 1.78, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIKey: OJEMQRGAAALQHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.53, ALogP 3.88, HBA 5, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CC1(C)CC(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)[N+]=3[O-])CC(C)(C)N1
InChIKey: GUZWEHOVUKMANF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.51, ALogP 2.6, HBA 6, HBD 2, PSA 105.63, QED 0.35
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1
InChIKey: LPILHHWMGWOONI-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 408.89, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): O=C1C(=CNCc2cccs2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIKey: DHZVKBCVEPJZRR-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 415.56, ALogP 4.18, HBA 5, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2O)ccc2nonc12
InChIKey: MFVXUULGGGASHT-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 272.22, ALogP 2.58, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CC(C)=C1C2CCC1C(C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)C2C(=O)O
InChIKey: IIMCIONEANYPFY-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 480.63, ALogP 5.58, HBA 4, HBD 3, PSA 109.49, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C=O)o1
InChIKey: BTPZHXDOZOEYNQ-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 230.22, ALogP 2.55, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CS(=O)(=O)O.Cc1cccc(/C=C2/C(=O)/C(=C/c3ccccc3C)C3CCC2N3C)c1
InChIKey: XODOBKSYEVNKMA-JICTWDTMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.47, ALogP 4.82, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIKey: DVYMUJKVZNDWOG-RTNQFBEASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.96, ALogP 3.67, HBA 5, HBD 2, PSA 114.09, QED 0.47
Compound (SMILES): COc1cccc(CNc2ccccn2)c1O
InChIKey: MBKLXMDLWISXIS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 230.27, ALogP 2.41, HBA 4, HBD 2, PSA 54.38, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccncc1)c1nc2ccccc2o1
InChIKey: PETCYNWSANCIPY-FMIVXFBMSA-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 247.26, ALogP 3.29, HBA 4, HBD 0, PSA 62.71, QED 0.65
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1
InChIKey: BSEPNJKJRBUMAT-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.54, ALogP 2.1, HBA 7, HBD 1, PSA 87.66, QED 0.71
Compound (SMILES): CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(O)cc1
InChIKey: UMVRWFOAWQENSI-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 332.36, ALogP 3.2, HBA 5, HBD 2, PSA 96.34, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1
InChIKey: JPCUEVDBJVIZPC-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 473.58, ALogP 3.65, HBA 7, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: OKTOSWHTDIMDCE-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 478.32, ALogP 3.67, HBA 6, HBD 1, PSA 94.84, QED 0.58
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: QSKUWLRFJPOFNP-QPEQYQDCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.43, ALogP 2.52, HBA 7, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): COc1ccc2cc(CCNC(=O)C(C)(C)C)c(O)nc2c1
InChIKey: MPALTOVRPJEWFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.37, ALogP 2.65, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: OAKGFSAPWOUFRC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.75, ALogP 6.18, HBA 5, HBD 0, PSA 64.95, QED 0.37
Compound (SMILES): COCCNCC(=O)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIKey: BYAMUUVMYQIMNB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.26, ALogP 1.76, HBA 4, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccco1
InChIKey: BQPJDQRAMIBTQP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.45, ALogP 3.01, HBA 6, HBD 1, PSA 72.95, QED 0.67
Compound (SMILES): CCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: ALYGAFHEPHTHIZ-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 487.56, ALogP 3.38, HBA 10, HBD 0, PSA 112.58, QED 0.36
Compound (SMILES): Cc1cc(C)c2c(N=NN3CCCCC3)[nH]nc2n1
InChIKey: JBICABPBRPGFNV-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 258.33, ALogP 3.06, HBA 4, HBD 1, PSA 69.53, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: PGYYQMOLFCFCMF-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 > 75418 nM (pChEMBL 4.123000144958496)
Descriptors: MW 455.58, ALogP 3.26, HBA 5, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: UHGCCQHTLOGWCY-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 356.81, ALogP 3.31, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): Cl.OC(COc1ccccc1Br)CN1CCNCC1
InChIKey: LLAZDWDFMPDDTP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.21, ALogP 1.09, HBA 4, HBD 2, PSA 44.73, QED 0.85
Compound (SMILES): CN(C)C(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: FTTLHZLLAYGGPK-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 265.7, ALogP 2.02, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): Br.C=CCn1c(=N)n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: KFWZGXVLWPOCPC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.35, ALogP 2.9, HBA 6, HBD 1, PSA 93.92, QED 0.32
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: QOUBYVKINDYBIU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.75, ALogP 3.42, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)o1
InChIKey: WTSCRZNUHVAQIB-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 385.88, ALogP 4.79, HBA 5, HBD 1, PSA 60.06, QED 0.55
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SC(C)C(=O)NCCc1ccc(OC)cc1
InChIKey: WSECMSJEAWWTMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.47, ALogP 5.47, HBA 5, HBD 2, PSA 80.42, QED 0.27
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: SJHYVESYWMPNDX-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 363.44, ALogP 1.54, HBA 5, HBD 2, PSA 103.01, QED 0.57
Compound (SMILES): CC(C)COc1ccc(CC(=N)Nn2cnnc2)cc1
InChIKey: PNAOPOPZWDHKJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.34, ALogP 2.08, HBA 5, HBD 2, PSA 75.82, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)nc1
InChIKey: TWFAEANTOXZREG-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 496.63, ALogP 3.51, HBA 5, HBD 1, PSA 99.68, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1
InChIKey: SQIPLCUKMVBWBN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.48, ALogP 2.33, HBA 6, HBD 2, PSA 135.64, QED 0.55
Compound (SMILES): COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: BZYPTIATVISUTH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 500.64, ALogP 4.12, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: HMEJHPVPSAQVDV-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 276.3, ALogP 2.72, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): CCOC(=O)CN1c2ccccc2NC(=O)CC1C
InChIKey: QLROZEUYLDKMOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: CCEBZZZONAXMFM-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 282.35, ALogP 2.44, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccccc1Cl
InChIKey: DAVQJYXFWUIYRH-XFXZXTDPSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 255.7, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cl.Nc1ccc2c(c1)oc1ccccc12
InChIKey: IVINWYJZLOTUFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 183.21, ALogP 3.17, HBA 2, HBD 1, PSA 39.16, QED 0.54
Compound (SMILES): CC(C)C1=NN2C(=N)CC(=O)N=C2S1
InChIKey: SUFMLVNUNPRZJY-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 210.26, ALogP 1.27, HBA 4, HBD 1, PSA 68.88, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIKey: FBDDJRRYPPQEPQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.44, ALogP 2.35, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccncc1)c1ccc(Cl)cc1
InChIKey: XREIWXALDBVKJI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 32398 nM (pChEMBL 4.489999771118164)
Descriptors: MW 268.73, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): S=C(NCc1ccco1)Nc1ccccn1
InChIKey: KEYHJXUZQYFDHO-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 233.3, ALogP 2.16, HBA 3, HBD 2, PSA 50.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(Cc2cn3ccccc3n2)CC1.O=C(O)C(=O)O
InChIKey: TVAJABJWUDMRAH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.35, ALogP 1.61, HBA 5, HBD 0, PSA 50.08, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1
InChIKey: HUBCXIMOZJYFIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.52, ALogP 2.38, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): CCCOCC(O)CCc1nnc(S)n1-c1ccccc1
InChIKey: CJQMGGFPAZWRSB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.42, ALogP 2.28, HBA 6, HBD 2, PSA 60.17, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: YQPRQHWSJCZQCF-CAPFRKAQSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.4, ALogP 5.17, HBA 1, HBD 1, PSA 29.1, QED 0.52