lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(c2ccccn2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: XOGDFOOUIBBNCF-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 368.39, ALogP 2.83, HBA 7, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: AVGNSIGKRDWKBJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.29, ALogP 5.48, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1
InChIKey: DCHQETFIZCXJJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.41, ALogP 1.41, HBA 5, HBD 3, PSA 112.93, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VLAVAJDCIDKMDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.28, ALogP 4.66, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCN1CCN(CCC(=O)Nc2ccccc2)CC1
InChIKey: WGFUNXCKFXXEAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 261.37, ALogP 1.65, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1n[nH]c(Sc2ccccn2)c1[N+](=O)[O-]
InChIKey: ZLKDMPIVTPKSDD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.26, ALogP 2.17, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(C(=O)N4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)cc3)c3ccccc23)c1
InChIKey: ULXSBKOKTHSOTH-RCZVLFRGSA-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 527.63, ALogP 5.77, HBA 6, HBD 1, PSA 80.12, QED 0.32
Compound (SMILES): Cc1ccc(N=C(S)Nc2cc(C)on2)cc1
InChIKey: QKVKGIHFCNXPHL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.32, ALogP 3.32, HBA 3, HBD 2, PSA 50.42, QED 0.49
Compound (SMILES): CCOc1ccc(NC=C2C(=O)CC(c3ccco3)CC2=O)cc1
InChIKey: LVMKDGQXYCGIMF-VBKFSLOCSA-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 325.36, ALogP 3.69, HBA 5, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NN=C(S)Nc2ccccc2)C1=O
InChIKey: VZUVHVQZSXIWCL-OUKQBFOZSA-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 373.44, ALogP 1.82, HBA 5, HBD 4, PSA 102.9, QED 0.12
Compound (SMILES): Sc1ncnc2sc(Nc3ccccc3)nc12
InChIKey: NILOVPWVTIMRFW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.35, ALogP 3.12, HBA 6, HBD 2, PSA 50.7, QED 0.55
Compound (SMILES): Fc1ccc(NC(S)=Nc2nccs2)cc1
InChIKey: ZFAMDCCGNXBKRF-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 253.33, ALogP 3.31, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): OC1CCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCC3)CC1
InChIKey: LQEZDOQDGCZXNO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 368.87, ALogP 3.5, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: DQMSYSRBZLUPMF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.58, ALogP 4.03, HBA 6, HBD 1, PSA 109.62, QED 0.47
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C
InChIKey: GXHWJQKHWVCBEJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.39, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCn1cc(Cl)c(C(=O)NNC(=O)CCn2cc([N+](=O)[O-])cn2)n1
InChIKey: UPKSZQXLTBLWIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.74, ALogP 0.51, HBA 8, HBD 2, PSA 136.98, QED 0.57
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
InChIKey: XMKNRVHIPPOVTD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.53, ALogP 1.69, HBA 8, HBD 3, PSA 149.87, QED 0.59
Compound (SMILES): CCC(=O)CC(c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O
InChIKey: FYFOQYSCXOKLBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.81, ALogP 4.2, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cc(O)nnc3-c3ccccc3)CC2)cc1
InChIKey: YHKHYGKIRSNGOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 3.12, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): CC(CCc1ccccc1)NC(=S)NC(=O)c1ccco1
InChIKey: XCHQMVXTQRLIAC-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 302.4, ALogP 2.91, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): O=C(CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)NCc1ccco1
InChIKey: RHJUVGGSVOQBGO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.52, ALogP 3.85, HBA 4, HBD 3, PSA 86.61, QED 0.53
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(F)cc3)=C1NC2=O
InChIKey: BGDWOKLMDLYXBR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.47, ALogP 4.76, HBA 4, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CSc1nc(O)c2c3c(sc2n1)CC(C)CC3
InChIKey: KYCIBULSMXKPMV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.39, ALogP 3.24, HBA 5, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIKey: OOEKANWELYHCMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.5, ALogP 5.25, HBA 6, HBD 0, PSA 43.85, QED 0.44
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(Br)s1
InChIKey: LUQHYSXMPGKDPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 346.23, ALogP 3.61, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: JUURSVLUIGZMCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 3.65, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: VWZDTZHYRYPGHC-XMHGGMMESA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIKey: YYPXJDJAZRJKRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.55, ALogP 3.72, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIKey: LABZJLLLVUEJIV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.34, ALogP 2.68, HBA 4, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2)nc(O)c1N
InChIKey: PSWVDOCXVLXVRS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 202.22, ALogP 1.01, HBA 5, HBD 3, PSA 98.05, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SC)cc1
InChIKey: JYBFJNSGWNAALY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.28, ALogP 1.17, HBA 7, HBD 0, PSA 69.9, QED 0.6
Compound (SMILES): CCc1n[n+](CC(=O)c2ccccc2)c(N)s1.[Br-]
InChIKey: RHIDORDLSHYXKO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.46, HBA 4, HBD 1, PSA 59.86, QED 0.66
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC)cc1C
InChIKey: NEELYOVHABVRTG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.44, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): CCc1ccc(C(c2ccccc2)c2c[nH]c3ccc(C)cc23)s1
InChIKey: XBHFIWUAGCVNQZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.48, ALogP 6.28, HBA 1, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(OC)cc12
InChIKey: OQQQBVMMAFNRHE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.35, ALogP 3.78, HBA 5, HBD 0, PSA 53.6, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ncccc2NC(=O)CC(CC(=O)O)c2ccccc2)c2c1CCC2
InChIKey: AZWQFYGILFRDRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.5, ALogP 5.26, HBA 4, HBD 2, PSA 88.52, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC
InChIKey: SFRLNVAAEMJKOY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.44, ALogP 3.8, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CSc1cccc(NC(S)=Nc2cc(C)ccc2C)c1
InChIKey: HHURJPVKVMEYIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.47, ALogP 5.05, HBA 2, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): Cc1ccc(-c2c[n+](-c3ccc(SC(F)F)cc3)c3n2CCC3)cc1.[Br-]
InChIKey: SSGFPXPKFDEYLX-UHFFFAOYSA-M
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 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 357.45, ALogP 5, HBA 2, HBD 0, PSA 8.81, QED 0.47
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)c[n+]2c1CCc1ccccc1-2.[Br-]
InChIKey: UDZCFERVZJIKDU-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.45, ALogP 4.53, HBA 2, HBD 0, PSA 18.04, QED 0.5
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccc1F
InChIKey: ARTHRDWNULQLKT-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 458.49, ALogP 5.77, HBA 5, HBD 1, PSA 63.94, QED 0.38
Compound (SMILES): CC(C)OC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CAMNTZQTHDEIFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.27, ALogP 3.98, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: MYDQEPXTTMQSHN-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C
InChIKey: GUJSRJLSQZXZCC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.41, ALogP 2.42, HBA 6, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCc2ccccc21
InChIKey: BKMHQSSBMTWXBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.46, ALogP 3.61, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)s1
InChIKey: IOKUODUMUGHXGJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.46, ALogP 3.76, HBA 6, HBD 1, PSA 83.01, QED 0.88
Compound (SMILES): Clc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIKey: BOYQYHCLXOQWQZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.81, ALogP 3.81, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1ccc2c(c1)OCO2
InChIKey: AMQURPUIZCYQFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.49, ALogP 2.87, HBA 9, HBD 3, PSA 119.76, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c(C)c1
InChIKey: PMYBNGUQYCBTJG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.61, ALogP 5.96, HBA 6, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: BUXHNSJEPJIJAM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.97, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2
InChIKey: RWDUGNHIEWZNOY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.48, ALogP 3.28, HBA 6, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1OC
InChIKey: QZPCXTLTYHADQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.3, ALogP 4.44, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIKey: DFPDDIHSVKJRLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.32, ALogP 2, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1
InChIKey: HWIAAGPFXHCQJS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.47, ALogP 3.03, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): CC(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIKey: MPXRERJQSMDIPD-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 325.44, ALogP 3.64, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): N#C/C(=C\c1cc(Cl)ccc1O)C(=O)NC1CCCCC1
InChIKey: XWDNFRBQQGDYRE-XYOKQWHBSA-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 304.78, ALogP 3.4, HBA 3, HBD 2, PSA 73.12, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: FCKGXEVHAIHNPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.33, ALogP 2.72, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCCC32)C1=O
InChIKey: QPKKKPADWLPCOF-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 313.36, ALogP 1.25, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC
InChIKey: YLCHYDXTUMPRPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.55, ALogP 3.28, HBA 7, HBD 2, PSA 94.58, QED 0.36
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc2n1
InChIKey: ZORBBDMTUBYRFV-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 399.52, ALogP 3.31, HBA 8, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)no1
InChIKey: VWGINNZCUNTZAT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1cc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc(OC)c1OC
InChIKey: HZCJVGYNMDOTRH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 519.58, ALogP 5.23, HBA 8, HBD 2, PSA 103.93, QED 0.29
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1
InChIKey: FSHFMZDMSPSEAZ-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 380.52, ALogP 3.78, HBA 4, HBD 1, PSA 52.23, QED 0.52
Compound (SMILES): CC1(C)CNc2cc([N+](=O)[O-])ccc2S1
InChIKey: NOEANMCVKSTVRY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.28, ALogP 2.89, HBA 4, HBD 1, PSA 55.17, QED 0.59
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(CCc1ccccc1)C(=O)Cc1cccs1
InChIKey: HZQILAFPVNWGBF-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 452.65, ALogP 5.22, HBA 4, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1
InChIKey: SGHUEBCQKTUBEZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.26, ALogP 4.14, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): COc1ccc2nc(O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: YNGXAIGJLHEMHY-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 454.96, ALogP 4.73, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OZSQEXWJFGWJHY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 2.97, HBA 3, HBD 2, PSA 89.26, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QTKYWMORVDKILO-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 337.49, ALogP 1.23, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)c1
InChIKey: BFIGCMDLVFZMHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.56, ALogP 2.43, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: ZLDFFASYRNTXBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.47, ALogP 3.44, HBA 7, HBD 0, PSA 84.66, QED 0.67
Compound (SMILES): O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: SLIJNYQMZVFGEH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.84, ALogP 1.88, HBA 5, HBD 1, PSA 88.85, QED 0.85
Compound (SMILES): Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YCUJTBKQNNHYMV-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 348.44, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCl)n(-c2ccccc2)n1
InChIKey: LJYKWBIMPOHGAE-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 291.78, ALogP 3.35, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1
InChIKey: BYCJROPMFZAFJO-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.34, ALogP 4.19, HBA 4, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): COc1cc(OC)c(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1OC
InChIKey: RVSYJYUMWHPOMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.39, ALogP 2.71, HBA 5, HBD 1, PSA 85.3, QED 0.87
Compound (SMILES): Fc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: ASFACGIBGAEFHS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccncc2)nc1C
InChIKey: ODETUOQNLWOPHL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.33, ALogP 2.28, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O
InChIKey: KUUXVJOSGMQDOT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.49, ALogP 4.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C=CCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIKey: NXBPZKQBKMVRJX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.3, ALogP 2.75, HBA 2, HBD 1, PSA 16.96, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCCCC2)CC1
InChIKey: GTUGDLCELKWUBX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.54, ALogP 1.43, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1
InChIKey: QVEISLUVGUTKAZ-VLGSNPHXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.61, ALogP 6.77, HBA 2, HBD 0, PSA 16.13, QED 0.34
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCOCC3)c(=O)c2cc1OC
InChIKey: NUIDILXVMOLYRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.55, ALogP 1.11, HBA 8, HBD 2, PSA 114.89, QED 0.45
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)c1OC
InChIKey: JPTBBWQWSCHJMS-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 479.58, ALogP 5.38, HBA 8, HBD 0, PSA 77.16, QED 0.33
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1Cl
InChIKey: ZMDFONPVUNQLIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.94, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): c1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1
InChIKey: JZXMGOWRAZLVND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: UUSAHOUTQCTJQE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.47, ALogP 4.09, HBA 7, HBD 1, PSA 78.91, QED 0.53
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccccc2Br)CC1
InChIKey: TXAQZLQLRLERHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.26, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: IMEWIAJMZWMQBP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 329.41, ALogP 4.02, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): c1ccc(Cc2cc(-c3ccccc3)on2)cc1
InChIKey: LFUKOGGFENMSNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.93, HBA 2, HBD 0, PSA 26.03, QED 0.69
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)C1c1ccc(C(C)C)cc1
InChIKey: WTCIWDSQGYXKLB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.46, ALogP 4.58, HBA 5, HBD 1, PSA 83.64, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3ncccn3)c1)OCOC2
InChIKey: VCZICHBWCOUZFU-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 305.31, ALogP 2.54, HBA 7, HBD 0, PSA 87.38, QED 0.37