lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: MLDYUEVKXNNTHR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.44, ALogP 4.66, HBA 5, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1)N1CCCC1
InChIKey: UBOWFTQFJQOKSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.02, ALogP 4.11, HBA 5, HBD 0, PSA 87.9, QED 0.47
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1
InChIKey: DMLOAKORSAIVMV-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 381.48, ALogP 3.01, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: CFIRJSLELXCDRH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.4, ALogP 4.09, HBA 5, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CCCCC1
InChIKey: LTQCVMMLMNGXBK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 387.53, ALogP 3.87, HBA 8, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1CCOc1ccccc1
InChIKey: PRSANPJXSGLKHH-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 430.51, ALogP 3.6, HBA 7, HBD 0, PSA 71.05, QED 0.45
Compound (SMILES): COc1ccc(Br)cc1CNn1cnnc1S
InChIKey: MKAXLUIOHBOSBK-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 = 4716 nM (pChEMBL 5.329999923706055)
Descriptors: MW 315.2, ALogP 2.08, HBA 6, HBD 2, PSA 51.97, QED 0.85
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: DJUUZXKLCIZGTG-WJDWOHSUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.34, ALogP 3.02, HBA 6, HBD 2, PSA 125.92, QED 0.3
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)c1ccc(Cl)cc1
InChIKey: SZQLQQSPVHOMOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.21, ALogP 3.52, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)nc(O)c1C#N
InChIKey: VJOADGFNWKRPBG-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 276.75, ALogP 3.7, HBA 4, HBD 1, PSA 56.91, QED 0.85
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1
InChIKey: GTTTWLWTAGZCEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.93, ALogP 4.17, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: WYZRCOGHLUWLER-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 404.32, ALogP 4.74, HBA 6, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
InChIKey: XTSBBYHQMAEUOB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 451.38, ALogP 5.18, HBA 6, HBD 0, PSA 68.09, QED 0.64
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: JXQXRGGKEDXRNA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.44, ALogP 3.26, HBA 5, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): COc1cc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc(OC)c1OC
InChIKey: KBPJIPCIRGFKJA-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 405.45, ALogP 4.19, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): C[n+]1cnc(-c2ccccc2)cc1-c1ccccc1.[I-]
InChIKey: HAZLUAUGRKUSKI-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 247.32, ALogP 3.24, HBA 1, HBD 0, PSA 16.77, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)cc1
InChIKey: MCQZBIQYNFIXRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.36, ALogP 2.67, HBA 5, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1
InChIKey: DDWIPRAPOUIPAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.44, ALogP 4.84, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CN(C)/C=C/c1onc(-c2ccccc2Cl)c1C#N
InChIKey: OUDUSMQNUHFWFZ-BQYQJAHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.72, ALogP 3.4, HBA 4, HBD 0, PSA 53.06, QED 0.86
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: IHGOVCRMIFQTDD-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 409.43, ALogP 6.96, HBA 3, HBD 1, PSA 32.59, QED 0.47
Compound (SMILES): O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: DAOVZNHVXCJTAS-DGPALRBDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.67, ALogP 4.87, HBA 5, HBD 1, PSA 62.24, QED 0.56
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21
InChIKey: KILRHUYMOLHUQD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 3.02, HBA 5, HBD 1, PSA 64.24, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: VGARZXOLYWJUPT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.49, ALogP 2.32, HBA 7, HBD 0, PSA 98.05, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)cc1
InChIKey: KRYOYHDNXAUMBI-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 352.39, ALogP 4.21, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1
InChIKey: DQMZVMDRFHMFIT-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 389.38, ALogP 2.8, HBA 5, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1
InChIKey: BSHOEHGZMWFMPN-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 368.49, ALogP 4.48, HBA 6, HBD 1, PSA 63.57, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: QJIXYRIRVTXTHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.55, ALogP 3.59, HBA 6, HBD 1, PSA 82.86, QED 0.58
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: QVTJDAICPQMUMU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.54, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(C)cc(C)cc1C
InChIKey: XNMJUOWDLYPHCO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.39, ALogP 2.53, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): Cc1c(OC(=O)N(C)C)ccc2c1O/C(=C\c1ccco1)C2=O
InChIKey: DZIWDGUVHPZHRN-ZROIWOOFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.31, ALogP 3.26, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BEEONCRBEQNWHV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.4, ALogP 5.96, HBA 4, HBD 2, PSA 80.57, QED 0.39
Compound (SMILES): CCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KGSWBMDCGPCPGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.47, ALogP 1.87, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12
InChIKey: SIIOMVNAURZEDS-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  12425 nM (pChEMBL 4.906000137329102)
Descriptors: MW 388.46, ALogP 1.88, HBA 6, HBD 1, PSA 81.01, QED 0.7
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2cc(C(=O)c3cc(OC)ccc3O)cnc21
InChIKey: RZTACTABEJWKCU-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 383.4, ALogP 1.84, HBA 8, HBD 1, PSA 103.42, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: QALGIEVBFZFEDP-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 390.83, ALogP 2.71, HBA 6, HBD 2, PSA 98.95, QED 0.6
Compound (SMILES): CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
InChIKey: VAMCYDRVNDZCQP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.17, ALogP 2.8, HBA 5, HBD 0, PSA 68.98, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: ATJLQYUJQCDLFC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)o2)cc1OC
InChIKey: SLNQFVQGUQPQCY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.65, ALogP 4.87, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2
InChIKey: DUBVXSGAOWUPMY-NSOVKSMOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 568.67, ALogP 5.47, HBA 8, HBD 5, PSA 112.44, QED 0.19
Compound (SMILES): CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LNBVFVNCNKZBRN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.41, ALogP 0.07, HBA 8, HBD 0, PSA 74.29, QED 0.77
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1
InChIKey: FIUNWKQQJJKNPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.48, ALogP 3.37, HBA 7, HBD 1, PSA 87.38, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIKey: CKHJLSHEMPEUMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.81, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O
InChIKey: OYUYHMIBNHUWKE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.75, ALogP 2.52, HBA 6, HBD 0, PSA 80.16, QED 0.49
Compound (SMILES): Cc1nn(C)cc1/C=C/C(=O)c1ccccc1
InChIKey: AAYYSLIYNKMBPH-CMDGGOBGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 226.28, ALogP 2.62, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: RKVJZTAGYSHSBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 2.91, HBA 4, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C=C(C)CCOC(=O)C(CC(=O)O)NCc1ccco1
InChIKey: ROCAOBKFCLPBFT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.31, ALogP 1.72, HBA 5, HBD 2, PSA 88.77, QED 0.53
Compound (SMILES): CC1=C(C(=O)NCc2ccccn2)C2(CCC(C)CC2)OC1=O
InChIKey: PNNGFWKHTRJEGM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.38, ALogP 2.52, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: GXKNTUJYIOAGPB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 492.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCCOc2ccccc2)n1
InChIKey: SXGYEVQSKYUQCU-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 376.42, ALogP 2.71, HBA 7, HBD 0, PSA 71.17, QED 0.48
Compound (SMILES): O=C(Cn1c(N2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccccc1
InChIKey: OKFKHUSURYSPGT-FMIVXFBMSA-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 436.56, ALogP 4.75, HBA 5, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: PJFVAAIRYUDVRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.09, HBA 7, HBD 0, PSA 71.7, QED 0.55
Compound (SMILES): O=C1Nc2cc(Cl)cnc2N2CCCC12
InChIKey: GWJGYEXYJUMNHL-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 223.66, ALogP 1.66, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1
InChIKey: OEEDQEZCWMYAJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.5, ALogP 4.02, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCOc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)c1O
InChIKey: HMMKHWZRAJCRKU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.83, ALogP 3.04, HBA 8, HBD 3, PSA 136.38, QED 0.45
Compound (SMILES): Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1
InChIKey: SVUIYNKSDCANAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.82, ALogP 3.72, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: QXLAKZRLCZHBIP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.29, ALogP 3.04, HBA 3, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccco1
InChIKey: FIEBDHZWEQUBQU-XBXARRHUSA-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 355.46, ALogP 2.63, HBA 4, HBD 1, PSA 48.72, QED 0.85
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2
InChIKey: SCGCOIWVOPDKHE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.49, ALogP 4.2, HBA 7, HBD 1, PSA 78.91, QED 0.64
Compound (SMILES): Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1
InChIKey: IQYSTSHQRRVQGE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.53, ALogP 3.93, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1
InChIKey: YKZWLXILOSBAQA-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 294.4, ALogP 3.14, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: FSQBWEBXNBGAOY-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 316.33, ALogP 4.93, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIKey: SLKZSBNPGHDFSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.57, ALogP 5.54, HBA 7, HBD 2, PSA 98.78, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1
InChIKey: SMENTHWNORLECO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.41, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)OC1CCCCC1
InChIKey: LWBORKBNRJRGAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 3.06, HBA 5, HBD 2, PSA 79.65, QED 0.85
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: RAZUXTHZWVLBHD-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 499.64, ALogP 4.16, HBA 9, HBD 0, PSA 86.93, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: CDESFTSRAZNPBO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.39, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCC(C)C3)c1
InChIKey: GJQSJZUMUZGGAC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.63, ALogP 5.77, HBA 7, HBD 2, PSA 78.05, QED 0.39
Compound (SMILES): CC(=O)c1coc2c1cc(O)c1ccccc12
InChIKey: WYMLGCDOZHERKB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 226.23, ALogP 3.49, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): COc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: XXZKWCNFGJHINA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.49, ALogP 4.75, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: VBRKQMYZVHJPQC-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 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: CRSYXVSANBTXNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.89, ALogP 4.18, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1)C3=O
InChIKey: BELRFZNMVLSEKG-QINSGFPZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 4.69, HBA 1, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1
InChIKey: RTWDUEAGWUSUJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.76, ALogP 2.13, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)[C@@H]2O)c1
InChIKey: AGYKIZAPQSUCMC-DZYQYECVSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.64, ALogP 5.8, HBA 7, HBD 1, PSA 78.74, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@@H]3C=Cc4ccccc4N23)cc1
InChIKey: WATWLKMHBUEMTE-UEYTUVLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: PKFPWQQJYGEPHQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.5, ALogP 2.76, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C
InChIKey: JESKFHBAGSEHPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: ITZFDVKRXPWZSX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1cccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIKey: IHESIDBSDQSQLP-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 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCCCCC1
InChIKey: XOMPFMDARBZPFR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 2.31, HBA 4, HBD 2, PSA 83.96, QED 0.82
Compound (SMILES): CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1)S(C)(=O)=O
InChIKey: YSBLGAZXMRHMRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.99, ALogP 3.79, HBA 5, HBD 2, PSA 112.65, QED 0.52
Compound (SMILES): CCc1ccc2c(COn3nnc4ccc(S(=O)(=O)N(C)C)cc43)cc(=O)oc2c1
InChIKey: AKIHGSNSABPWGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.47, ALogP 1.98, HBA 8, HBD 0, PSA 107.53, QED 0.43
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIKey: FIEXIANEWJDMNN-UKTHLTGXSA-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 285.3, ALogP 2.41, HBA 5, HBD 0, PSA 57.12, QED 0.47
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4cccs4)c3n2)c1
InChIKey: FNGWNQKKGATCCS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.42, ALogP 3.05, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIKey: VVONADBYNJDPHR-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.92, ALogP 3.31, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCC1CCCO1
InChIKey: PNFPKUOJHDGWKS-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 278.31, ALogP 1.77, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CN(C)c1nc(N)nc(CSc2ncc(Cl)cc2Cl)n1
InChIKey: VNNORQOEJZTVAY-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 331.23, ALogP 2.51, HBA 7, HBD 1, PSA 80.82, QED 0.86
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: HOTNLFIJAXQJGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.28, ALogP 2.82, HBA 6, HBD 2, PSA 98.95, QED 0.55
Compound (SMILES): CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1
InChIKey: HVSVZPXQJNTHBO-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 421.55, ALogP 4.24, HBA 8, HBD 0, PSA 73.12, QED 0.26
Compound (SMILES): O=C(/C=C/NNC(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: YMTPEYGNWIKUPX-BQYQJAHWSA-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 424.09, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.44