lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: HNYJEFIKVCVIDI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 335.44, ALogP 4.21, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): CCOC(=O)Nc1sc(=S)n(C)c1C
InChIKey: VKKZFCLAMYWDAW-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 = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.33, ALogP 2.69, HBA 5, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCCC3
InChIKey: XLWMXDHWHALMNI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.52, ALogP 3.38, HBA 8, HBD 1, PSA 90.02, QED 0.52
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(C)cc12
InChIKey: PFGQXJAIGGLJTM-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 400.54, ALogP 4.44, HBA 3, HBD 2, PSA 71.19, QED 0.62
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccc(OCCC)cc2)N(CCCN2CCN(Cc3ccccc3)CC2)C1=S
InChIKey: GBQQMUHSYQYLBW-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 563.77, ALogP 4, HBA 6, HBD 1, PSA 68.36, QED 0.28
Compound (SMILES): CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2c[nH]c3ccccc23)cc1
InChIKey: QQEJDBCSEDUMQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.67, ALogP 4.42, HBA 6, HBD 4, PSA 147.2, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: KNVXXUYZHQCJPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.5, ALogP 5.3, HBA 5, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1
InChIKey: RZWAKFZZIVFGLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 294.31, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)c1
InChIKey: QYKHZPPRXAHXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 531.78, ALogP 5.39, HBA 5, HBD 2, PSA 100.1, QED 0.46
Compound (SMILES): CCC(C)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: WFTCEDRIOGXYRD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.43, ALogP 3.55, HBA 5, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): CN1CCS/C1=C/C=C1/SC(=S)N(Cc2ccccc2)C1=O
InChIKey: FRMWPDYHAMVPCH-FNCQTZNRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 348.52, ALogP 3.45, HBA 5, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): Nc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIKey: IXXPFHOXPJQNGG-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.81, ALogP 3.62, HBA 5, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VYVHHCLMHRYEJF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.48, ALogP 2.05, HBA 7, HBD 0, PSA 122.95, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: YNEDRUMQAYKKRS-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.8, ALogP 3.41, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)c[nH]c1C
InChIKey: MHMPPZKIXAWTSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.75, ALogP 3.74, HBA 2, HBD 1, PSA 42.09, QED 0.87
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1
InChIKey: VLSAHZBZKQJVOG-VKRMYXLDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6900.02 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.52, ALogP 3.02, HBA 5, HBD 2, PSA 114.09, QED 0.51
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)CC(C)C
InChIKey: ZRCAQHGGJVLUSX-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 309.37, ALogP 4.18, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1cccc(Cn2c(Cc3ccccc3)nc3ccccc32)c1
InChIKey: LCBIYFPIXJGTTE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.42, ALogP 4.98, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): COc1ccc(/C(C)=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: CJSSQWGGVIFRNX-LCYFTJDESA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 30070 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.42, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): Cc1ccccc1OCCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: KIBPYJLTSXEYRP-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 325.32, ALogP 2.69, HBA 6, HBD 0, PSA 87.26, QED 0.53
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1
InChIKey: UJFZFQBBZUDIIV-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.48, ALogP 2.38, HBA 4, HBD 2, PSA 71.8, QED 0.24
Compound (SMILES): CC1CN(CC(=O)Nc2ccccc2Sc2ccccc2)CC(C)O1
InChIKey: GSSMNTZIKBDZRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.49, ALogP 3.89, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: CRRSMOUXKQJZPV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 521.02, ALogP 6.06, HBA 6, HBD 2, PSA 101.05, QED 0.28
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccco1
InChIKey: LCKQEPFCQQJQSU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  12529.52 nM (pChEMBL 4.9019999504089355)
Descriptors: MW 255.24, ALogP 1.2, HBA 7, HBD 1, PSA 99.83, QED 0.74
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1
InChIKey: TWRUFDHASJVGCE-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.93, ALogP 5.23, HBA 4, HBD 2, PSA 78.45, QED 0.41
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: HQSJIZOFEUJXHR-SFQUDFHCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.44, ALogP 3.67, HBA 7, HBD 1, PSA 123.08, QED 0.19
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: PTRLANIIQYVQQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.59, ALogP 3.97, HBA 6, HBD 2, PSA 86.8, QED 0.54
Compound (SMILES): COc1cccc(CNCc2ccccn2)c1OC
InChIKey: DWRVWODUXKIOPV-UHFFFAOYSA-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  298.7 nM (pChEMBL 6.525000095367432)
Descriptors: MW 258.32, ALogP 2.39, HBA 4, HBD 1, PSA 43.38, QED 0.86
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2c(c1)OCO2
InChIKey: XMHTUTLCTOYCSL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.33, ALogP 3.18, HBA 8, HBD 2, PSA 113.04, QED 0.72
Compound (SMILES): Cn1ccnc1Sc1nc(Nc2cccc(Cl)c2)nc(N2CCOCC2)n1
InChIKey: LWCMNXASBGEYDA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.9, ALogP 2.99, HBA 9, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CC(C)CN(CC(C)C)C(S)=Nc1ccc(Cl)cc1
InChIKey: QTOXMZNPZDSWIQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 298.88, ALogP 4.87, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): COc1ccc(C=O)cc1COc1ccc(F)cc1F
InChIKey: ARAMEYDTNQOQNB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.25, ALogP 3.36, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SC(C)C3)no1
InChIKey: WWBUVTJPKOAJTA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 3.36, HBA 8, HBD 1, PSA 90.02, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(Cl)(Cl)Cl)nc(O)c12
InChIKey: BDQZRHHTEFRRCW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 343.6, ALogP 3.66, HBA 5, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc(OC)c1OC
InChIKey: YXHKDGINWSQJBK-SDNWHVSQSA-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 586.11, ALogP 5.81, HBA 7, HBD 2, PSA 106.2, QED 0.29
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: YNMMVRIQKYUNQT-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 381.48, ALogP 4.33, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c3c(sc2n1)CCCC3
InChIKey: YDIXFXKLOIDVCZ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.91, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): CCOC(=O)CSC1=NC(=O)CS1
InChIKey: RAYUAJGVGHMQCV-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 219.29, ALogP 0.91, HBA 5, HBD 0, PSA 55.73, QED 0.66
Compound (SMILES): Fc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1
InChIKey: URXPHMSSSUWOEJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 288.71, ALogP 4.12, HBA 3, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: PSDPQZZFEZXNTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.54, ALogP 5.62, HBA 7, HBD 0, PSA 73.81, QED 0.22
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)cc1
InChIKey: PZUHUVJQGSQQOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.5, ALogP 3.66, HBA 6, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): Cc1ccc2cc(CN(Cc3nnnn3Cc3ccco3)CC3CCCO3)c(O)nc2c1C
InChIKey: CVIRVQCQDPXKKM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 448.53, ALogP 3.37, HBA 9, HBD 1, PSA 102.33, QED 0.44
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: UXZNVXUIJCUIJA-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 449.98, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CCc1nc(C)ccc1OCC(=O)N(CC)CC.O.O=C(O)C(=O)O
InChIKey: QIFARWXDRUVDSC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.34, ALogP 2.2, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CCN1CCN(CCOc2cccc(Cl)c2Cl)CC1.O=C(O)C(=O)O
InChIKey: BEVGLIUIYOJLLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.23, ALogP 3.01, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COC(=O)c1c(C)sc(-c2c(-c3ccc(F)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)c1O
InChIKey: OKEUALWAQDSXNA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.4, ALogP 2.88, HBA 6, HBD 4, PSA 128.04, QED 0.38
Compound (SMILES): CC1CC2(CCCCC2)Nc2ccc3ccccc3c21.Cl
InChIKey: WNZIGUKFUQJQPG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 265.4, ALogP 5.46, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CCCOC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: NFJYXJJQOJBFTD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 325.41, ALogP 3.12, HBA 5, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)C(C)C)cc23)cc1
InChIKey: CKSHVWNNEOXYEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.54, ALogP 6.09, HBA 5, HBD 1, PSA 69.68, QED 0.35
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1
InChIKey: VBRUCRTXWDCPRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP 2.77, HBA 6, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: VCKSZZUSBYOEKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.65, ALogP 5.71, HBA 3, HBD 2, PSA 61.77, QED 0.35
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: HGWILMOWIXVCNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.86, ALogP 4.92, HBA 4, HBD 2, PSA 71.34, QED 0.59
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: IDBCFVOKWQXYNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.6, ALogP 3.53, HBA 6, HBD 0, PSA 97.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]n2)c(O)c1
InChIKey: MPNWPWDNLZRGBV-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 266.3, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): COCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OFRSTYLXFWGCQG-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 414.51, ALogP 2.25, HBA 6, HBD 2, PSA 92.79, QED 0.61
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCC2CCCC2)cc1
InChIKey: QCPGJGRSTNFRQF-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 402.54, ALogP 5.62, HBA 2, HBD 1, PSA 45.33, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccnc3)nc2c1)c1ccco1
InChIKey: JDZNTGMSMHYYCY-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 304.31, ALogP 3.47, HBA 4, HBD 2, PSA 83.81, QED 0.61
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NLSYFSSVAVJYMF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.45, ALogP 3.31, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O
InChIKey: JMDJNNYNLMQMOD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 3.9, HBA 6, HBD 0, PSA 93.89, QED 0.26
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: BAXFJLFGZNSWBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.36, ALogP 3.79, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc2c(c1)OCCO2
InChIKey: VNDUTDNZAXNEFM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 275.35, ALogP 2.52, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C
InChIKey: OXHUKLPNXVCKLP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCc1ccc(NC2CC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1
InChIKey: IVYDWYLOBKDQEU-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 354.41, ALogP 3.01, HBA 5, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIKey: GICKKAQOZAQDRB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.44, ALogP 1.4, HBA 9, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): Cn1c(-c2ccc3ccccc3n2)nc2cnccc21
InChIKey: RFIMLYLCVQGXCD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COCCCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: ZUTRTSJRUYNUIH-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 383.47, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc32)CC1
InChIKey: MNRTUFLSGVMTKF-CMDGGOBGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.55, ALogP 3.74, HBA 6, HBD 0, PSA 96.86, QED 0.57
Compound (SMILES): Fc1cccc(-c2nnc(S)n2-c2ccccc2)c1
InChIKey: NHZSVLBUEFTUMZ-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 271.32, ALogP 3.36, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1cccc(Cl)c1
InChIKey: OSSCOCGGWZTOFR-RVDMUPIBSA-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 373.8, ALogP 2.87, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: ZAEYFJDCLMHQSN-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.42, ALogP 1.94, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O
InChIKey: IGTAVCGEZLIHKG-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 374.35, ALogP 2.76, HBA 7, HBD 3, PSA 130.36, QED 0.41
Compound (SMILES): COc1ccc(-c2cc([C@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1
InChIKey: PKDJQOGOVQLPPG-UNMCSNQZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.45, ALogP 4.09, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: FKRCPAFWQIZGCB-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 465.23, ALogP 5.07, HBA 2, HBD 3, PSA 53.16, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnco3)cc2)cc1
InChIKey: VMVZBJLTKPYXFN-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 343.41, ALogP 2.87, HBA 5, HBD 0, PSA 76.3, QED 0.71
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: UHTIWBHXAFJXMT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.57, ALogP 5.46, HBA 8, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: YILHGILGMPZCLK-DEDYPNTBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.42, ALogP 3.16, HBA 6, HBD 1, PSA 105.92, QED 0.37
Compound (SMILES): Cc1cc(C)n2nc3nc(N4CCCC4)nc(-c4ccccc4)c3c2n1
InChIKey: CNXNLUBRFFVBSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.56, HBA 6, HBD 0, PSA 59.21, QED 0.56
Compound (SMILES): CCn1c(CSc2nc3ccccc3[nH]2)nc2cc(C(=O)O)ccc21
InChIKey: NKWNTXWZKCCZKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.42, ALogP 3.92, HBA 5, HBD 2, PSA 83.8, QED 0.53
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1
InChIKey: HHYLQSGECZDASJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.28, ALogP 2.78, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): CC/C(NCCc1ccccc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: PVEFISQFZKRVSF-ISLYRVAYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 6229 nM (pChEMBL 5.210000038146973)
Descriptors: MW 369.46, ALogP 2.89, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CN(C(=O)Oc1cccc2cccnc12)c1ccccc1
InChIKey: YBBHRQSZPDDWNW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.31, ALogP 3.87, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCC(C)Oc3cccnc3)no2)c(Cl)c1
InChIKey: QTUIGICFLKDWDM-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 417.85, ALogP 3.51, HBA 7, HBD 1, PSA 95.71, QED 0.57
Compound (SMILES): COc1ccc(CCN=C(S)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DVXAOTCGCJNNQD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.56, ALogP 3.78, HBA 3, HBD 2, PSA 36.86, QED 0.43
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2ccccc2F)cc1C
InChIKey: YETZNPBVZWTHHB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: XMCMXKHHENQFKE-ZROIWOOFSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  56140 nM (pChEMBL 4.250999927520752)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): Cc1ccc(NC(S)=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: UXLZJWUGMCFOQG-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 352.46, ALogP 3.82, HBA 4, HBD 2, PSA 51.32, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1Cl
InChIKey: BSCHXDSDZVMCOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.86, ALogP 4.92, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1cc2nc(S)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
InChIKey: BLHAPKGJQIXBKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.5, ALogP 3.48, HBA 9, HBD 1, PSA 79.36, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: QDFKTRJELCAXBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 1.6, HBA 8, HBD 1, PSA 75.64, QED 0.89
Compound (SMILES): CC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: CZQVWFIRDZMZCS-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 358.42, ALogP 3.37, HBA 5, HBD 3, PSA 79.82, QED 0.58