lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OCC
InChIKey: QNAGXCZHPXJXHT-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 367.41, ALogP 3.29, HBA 8, HBD 1, PSA 91.16, QED 0.64
Compound (SMILES): COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC
InChIKey: SIACYYUWRAZSCX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.28, ALogP 1.68, HBA 7, HBD 1, PSA 92.32, QED 0.83
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC1c1nc2ccccc2s1
InChIKey: LIXYWYGLRUVSSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 3.82, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): COc1cc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: HBRJVJCTQQAGIS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.46, ALogP 3.47, HBA 8, HBD 1, PSA 82.8, QED 0.48
Compound (SMILES): CSc1nnc(C)c(/C=C/NOCc2ccc(Cl)cc2)n1
InChIKey: JRRWZFKHAMARDU-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.82, ALogP 3.25, HBA 6, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=C(NCCOc1ccccc1)c1cc2ccccc2o1
InChIKey: KJEWMCZAKAQMFB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.31, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(C2CC2)c1=O
InChIKey: DUXRRZWTIYCGJC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.76, ALogP 3.28, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): c1ccc(-c2nc3ccccc3o2)nc1
InChIKey: WELSCYIRWKBEBZ-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 196.21, ALogP 2.89, HBA 3, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2c(C)cccc2n1C
InChIKey: NZDALRGHFVDQIN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.54, ALogP 3.04, HBA 7, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): O=C(O)CCCC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2
InChIKey: XLRLFIUCEYIOFK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.89, ALogP 4.41, HBA 6, HBD 3, PSA 109.14, QED 0.48
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: CWIBXZXADGPYFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.56, ALogP 5.25, HBA 6, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): Br.COc1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2
InChIKey: HTFIWSLRXLKDJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.37, ALogP 2.65, HBA 6, HBD 1, PSA 73.39, QED 0.8
Compound (SMILES): O=C(CC(Sc1ccc(Br)cc1)C(=O)O)c1ccc(F)cc1
InChIKey: GMDUROWYIDFYOY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.24, ALogP 4.41, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: YXJHAVRFPGVYJE-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 385.81, ALogP 5.01, HBA 5, HBD 2, PSA 97.41, QED 0.46
Compound (SMILES): O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NC1CCCC1
InChIKey: LUWOVFBCKQXQFP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 408.32, ALogP 3.15, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)C1
InChIKey: WPNVZZJYESBSJQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.33, ALogP 2.93, HBA 6, HBD 2, PSA 100.73, QED 0.64
Compound (SMILES): CCCC(O)(CCC)C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1
InChIKey: FRBMJRJEBNPTAA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.59, ALogP 5.03, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): CCn1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O
InChIKey: GAWHGINTRUTPFK-FMIVXFBMSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  33660 nM (pChEMBL 4.4730000495910645)
Descriptors: MW 292.34, ALogP 3.29, HBA 4, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): CC(C)(C)c1c2c(c(C(C)(C)C)c3c1OCN(Cc1ccccc1)C3)OCN(Cc1ccccc1)C2
InChIKey: AXKSETRDCLGEDQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.68, ALogP 6.99, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: MSFOKCIBTDPZJK-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 324.38, ALogP 2.58, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2
InChIKey: URYXWVRUZMNEGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 3.19, HBA 4, HBD 1, PSA 69.12, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: RRDFNYQGQXQDCH-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 387.51, ALogP 2.77, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)c3c(O)ncnc32)c1
InChIKey: SORNXJQRQVXGHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)cc1OC
InChIKey: MLLILHXTVAOJDQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 3.84, HBA 7, HBD 1, PSA 78.52, QED 0.53
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4cccnc4)cc3)nc2c1
InChIKey: KPHDVFMQPVPPDN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CC)c32)ccc1OCCN1CCOCC1
InChIKey: CRORSJFKSIBGJC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 27190 nM (pChEMBL 4.570000171661377)
Descriptors: MW 439.52, ALogP 2.3, HBA 8, HBD 2, PSA 118.65, QED 0.64
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O
InChIKey: CVHOFPYBBGTEFG-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 369.43, ALogP 1.55, HBA 7, HBD 1, PSA 92.73, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c1
InChIKey: FHXHQSBHNZCQAU-VQHVLOKHSA-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 457.3, ALogP 2.49, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)C1COc2ccccc2O1
InChIKey: FQMIAXMKCOWXDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.36, ALogP 4.92, HBA 7, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: KQGXCXKNUGIIEK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.39, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)c1
InChIKey: ZEOTTYLCJGDTHS-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 443.88, ALogP 3.9, HBA 6, HBD 2, PSA 105.84, QED 0.42
Compound (SMILES): CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC(C)O1
InChIKey: KHMOANOOPDOELL-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 408.5, ALogP 3.73, HBA 7, HBD 0, PSA 88.34, QED 0.71
Compound (SMILES): COCCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3
InChIKey: LUOHIRSLSMQFJX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.42, ALogP 3.36, HBA 7, HBD 0, PSA 70.27, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)CSc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: TUBJXKBDAVRNIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406, ALogP 4.32, HBA 4, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1
InChIKey: UTVPLVUQRIIVPD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.76, ALogP 2.39, HBA 6, HBD 1, PSA 98.25, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: FZWVUPGNOPOYCF-XGICHPGQSA-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 433.84, ALogP 5.12, HBA 5, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: PEUIWNYJHHEBSA-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 321.36, ALogP 1.71, HBA 8, HBD 1, PSA 91.16, QED 0.84
Compound (SMILES): Cn1c(=O)c2cn(-c3cccc4ccccc34)cc2n(C)c1=O
InChIKey: NWPITXXIGYMABQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 2.18, HBA 5, HBD 0, PSA 48.93, QED 0.54
Compound (SMILES): O=C(NC1CCCCCCC1)c1c(O)nc2ccccc2c1O
InChIKey: UZUFXRDBMNZRDM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.39, ALogP 3.49, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): CCN(CCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1
InChIKey: OFHGXOCVDZBKIH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.52, ALogP 1.45, HBA 5, HBD 2, PSA 98.4, QED 0.69
Compound (SMILES): CNC(=O)c1c(NC(=O)Cc2coc3ccc(OC)cc23)sc2c1CCCC2
InChIKey: KPMBQNUTYNUBER-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 398.48, ALogP 3.92, HBA 5, HBD 2, PSA 80.57, QED 0.68
Compound (SMILES): CC(C)Cn1c(S)nc2cc(Cl)ccc21
InChIKey: QSEPLPNAUQAMQQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.76, ALogP 3.63, HBA 3, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccc(C)o2)c1C
InChIKey: NAYPBJDDECDHGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 429.47, ALogP 2.46, HBA 7, HBD 2, PSA 116.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: WBHGYHORSKVTON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.4, ALogP 3.61, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: HWPIPWZEGDERQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.4, ALogP 3.04, HBA 8, HBD 0, PSA 88.36, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(-c4nnco4)cc3)CC2)cc1
InChIKey: BYHCVTQDCWMARG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.5, ALogP 1.96, HBA 7, HBD 0, PSA 105.84, QED 0.57
Compound (SMILES): Cc1cccc(OCc2nnc(-c3ccccc3)o2)c1
InChIKey: YQDGMCYTCLMGQQ-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 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CC(=O)c1cc2c(cc1N=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)OCO2
InChIKey: ISVKOBCSEZPZAI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.93, ALogP 4.64, HBA 6, HBD 1, PSA 94.06, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1
InChIKey: VYBRUXXNPXPFGA-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 415.56, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): C=CCn1c(S)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: DPLPWLUXCYLNCG-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 305.47, ALogP 4, HBA 5, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIKey: ULSCXXKYZKDWDI-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 467.59, ALogP 2.97, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C
InChIKey: XUBMWKYFGUSFCT-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.35, ALogP 2.85, HBA 5, HBD 1, PSA 85.46, QED 0.65
Compound (SMILES): CCCCOC(=O)c1ccccc1N
InChIKey: HUIYGGQINIVDNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1
InChIKey: KTRIAPGQNXVGQN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1.Cl
InChIKey: CQXFFONUAKLNAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.61, ALogP 3.67, HBA 6, HBD 0, PSA 70.58, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc1OC
InChIKey: QWNWJNVLIJCFEO-CSKARUKUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.38, ALogP 3.01, HBA 7, HBD 2, PSA 103.38, QED 0.73
Compound (SMILES): CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Cl)c2c1C
InChIKey: ZIBVUALUJLHONX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.88, ALogP 3.82, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: XZMTXWLIDGNVDD-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 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIKey: RLGUYNPSVBNIDY-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 384.51, ALogP 3.32, HBA 7, HBD 1, PSA 75.42, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cncnc32)c1
InChIKey: NTKIQKLLOSUUDY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 2.91, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CN(C)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21
InChIKey: KRXYGGQSPLHKGY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.38, ALogP 3.81, HBA 5, HBD 0, PSA 64.2, QED 0.42
Compound (SMILES): COc1nc(Nc2ccc3c(c2)OCO3)nc(OC)n1
InChIKey: DTKUDXQXHSYHEK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.25, ALogP 1.36, HBA 8, HBD 1, PSA 87.62, QED 0.9
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccco3)c(=O)n12
InChIKey: PMPFMAJFPJSSMA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.32, ALogP 1.59, HBA 6, HBD 1, PSA 76.61, QED 0.79
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCCCC1
InChIKey: GXEYZUODHGMADA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.78, ALogP 2.53, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): c1cncc(CSc2ccc(-c3cccs3)nn2)c1
InChIKey: DFPYKZRJDUFPCN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.4, ALogP 3.89, HBA 5, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIKey: HMWJHPRAOJYEPC-AQTBWJFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.97, ALogP 3.5, HBA 6, HBD 1, PSA 100.62, QED 0.56
Compound (SMILES): COc1ccc(Sc2nc3ccccc3n3c(C(F)(F)F)nnc23)cc1
InChIKey: VBZLMDFWIXKRQK-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 376.36, ALogP 4.46, HBA 6, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCCC1
InChIKey: FHGOJOCCKBAYLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.38, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1
InChIKey: FHZQITVJZUMRSM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.39, ALogP 2.88, HBA 7, HBD 2, PSA 89.61, QED 0.7
Compound (SMILES): O=C(CCCSc1nc(O)c2ccccc2n1)c1ccccc1
InChIKey: GRGPQXWXGCYDSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.41, ALogP 4.09, HBA 5, HBD 1, PSA 63.08, QED 0.32
Compound (SMILES): COC(=O)c1c(S(N)(=O)=O)c2ccccc2n1C
InChIKey: BSGQLBGTUGJUIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.29, ALogP 0.61, HBA 5, HBD 1, PSA 91.39, QED 0.81
Compound (SMILES): CCCN(Cc1ccccc1)C(S)=Nc1ccc(OCC)cc1
InChIKey: NDQDGGQFZDMUTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.48, ALogP 4.91, HBA 2, HBD 1, PSA 24.83, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1
InChIKey: UQCKAVVYNFPENZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 407.52, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O
InChIKey: TXOQVBJZANGJTM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.89, ALogP 3.26, HBA 7, HBD 0, PSA 79.4, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1
InChIKey: IPIZQMVAHQCGJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 3.94, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2cccs2)c1
InChIKey: ZSPOYUQATHVQLV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.29, ALogP 3.01, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: VPSPIGPJZMEBAB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.46, ALogP 2.55, HBA 6, HBD 2, PSA 96.74, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccnc1
InChIKey: YQHROVUMLHITHF-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 286.33, ALogP 3.91, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: UPCMMHIESFHFSG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.73, ALogP 3.91, HBA 3, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccncc4)o3)c(=O)oc2c1
InChIKey: URQJDYDSJDZQGK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.39, ALogP 3.75, HBA 7, HBD 0, PSA 85.26, QED 0.5
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2)C1=O
InChIKey: COZHVPFILLOREA-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 310.78, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc2ccccc12
InChIKey: RTYKZXSWOAWXDS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.41, ALogP 4.63, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3
InChIKey: VDAPNVZXLUHNHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 2.69, HBA 5, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1
InChIKey: ALGGPDBMSJBQIC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 378.88, ALogP 3.92, HBA 4, HBD 2, PSA 90.19, QED 0.83
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(NCc2cccs2)ncn1
InChIKey: IBTUSOIVRBNGGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=C1NC2(CCCCC2)N=C1c1ccc(Br)cc1
InChIKey: CIKXGJGVGPQGLG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.19, ALogP 3.03, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1OC
InChIKey: FCJJZCFBOWTIAA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 3.81, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1OC
InChIKey: BSONOAGJIJWZHQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.47, ALogP 4.2, HBA 7, HBD 0, PSA 61.31, QED 0.46
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1cccc(Cl)c1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: DUXFAYGNUTVKLL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 472.16, ALogP 6.17, HBA 3, HBD 1, PSA 62.55, QED 0.47
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C/c1ccc(O)cc1
InChIKey: RHKRIBIRDXKLEM-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.85