lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)ccc1Cl
InChIKey: BKPIHOZLZOFZCF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 427.92, ALogP 4.45, HBA 7, HBD 1, PSA 81.41, QED 0.51
Compound (SMILES): COn1c(-c2ccc(Cl)cc2)nc2ncccc21
InChIKey: KDXCYQNJYKZRNP-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 259.7, ALogP 2.81, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): O=C(c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1
InChIKey: KCUQSBMAQCOPAA-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 457.56, ALogP 3.46, HBA 6, HBD 1, PSA 74.23, QED 0.48
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIKey: VNUPNLHCYRJBBT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.63, ALogP 2.76, HBA 5, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1nc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2s1
InChIKey: REBQDYNODILWQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 3.95, HBA 5, HBD 1, PSA 71.95, QED 0.6
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1
InChIKey: XQUMFWWBIGLTJU-GHRIWEEISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.42, ALogP 4.1, HBA 5, HBD 1, PSA 79.62, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1
InChIKey: WMOHBKWSVHOJQV-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 452.54, ALogP 2.8, HBA 6, HBD 2, PSA 96.43, QED 0.42
Compound (SMILES): Oc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1
InChIKey: UDHONHOHLSXUMT-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 305.38, ALogP 4.36, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1
InChIKey: HGLQREXPUNVVBE-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 293.36, ALogP 1.87, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIKey: ZJLAXMKOMJPPJI-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 390.47, ALogP 2.29, HBA 6, HBD 1, PSA 95.79, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc(C(C)=O)c1C
InChIKey: ARDPAMXWQAKOCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.52, ALogP 4.22, HBA 9, HBD 1, PSA 111.39, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1C
InChIKey: ZKHUMVLKVAVPTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 2.85, HBA 4, HBD 1, PSA 64.24, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIKey: WJOYZMUVXWDXKP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.48, ALogP 3.58, HBA 8, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): CCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1
InChIKey: DOISQXLKUHAYKN-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 366.45, ALogP 3.11, HBA 6, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N(CCc1ccccc1)Cc1cccs1
InChIKey: XCGUHXHQWPUCOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.57, ALogP 3.61, HBA 8, HBD 0, PSA 68.96, QED 0.36
Compound (SMILES): OCC1O[C@H](O)C(Cl)C(O)C1O
InChIKey: SNGNCYILSHZBLM-IHVYINHVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.6, ALogP -1.97, HBA 5, HBD 4, PSA 90.15, QED 0.37
Compound (SMILES): COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: GUYNXRMVGOLOQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.33, ALogP 3.75, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): COc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1
InChIKey: UGEUUKFQTPUVFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.44, ALogP 2.83, HBA 4, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: KKKQTBYFLNZJNO-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 340.38, ALogP 2.6, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(F)cc2)c(OC)c1
InChIKey: NSBCGQUOAFEDPE-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 274.29, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2C(=O)[C@@H]3C(CCC(N)=O)NC4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1
InChIKey: JBSPXJAOOCZBFC-UIMQCXHPSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5435.48 nM (pChEMBL 5.264999866485596)
Descriptors: MW 494.94, ALogP 2.04, HBA 6, HBD 3, PSA 138.67, QED 0.43
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1C
InChIKey: GQDMLEHRNMQYID-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.43, ALogP 3.39, HBA 3, HBD 2, PSA 73.61, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cnccn2)cc1
InChIKey: QBOIIPXQBZTQPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 269.33, ALogP 2.32, HBA 6, HBD 1, PSA 56.49, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2
InChIKey: MRWNESHUWGQEMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc(C)c(C)c3)c3ccccc3n2)cc1
InChIKey: NIRLDQMKFMVPIO-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 383.45, ALogP 5.75, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O.[Na+]
InChIKey: FLBRXKAJFFYOFP-NPSQBYGWSA-M
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 9160.26 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.51, ALogP 0.15, HBA 8, HBD 6, PSA 156.91, QED 0.37
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)C1COc2ccccc2O1
InChIKey: MPIHDUJEZFCBAB-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.42, ALogP 3.51, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): Cn1nnc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: UWQBSZZPNRGLER-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.39, ALogP 1.72, HBA 6, HBD 1, PSA 79.18, QED 0.77
Compound (SMILES): CCC(c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: DSLANSDNYNSJLF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.58, ALogP 4.04, HBA 9, HBD 1, PSA 98.42, QED 0.35
Compound (SMILES): Oc1ncnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: NMKSLJKUSRSSBW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.37, ALogP 4.73, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: DAWNXAMRKMGNFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.49, ALogP 2.68, HBA 7, HBD 1, PSA 73.85, QED 0.51
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIKey: IMLRWXNCJUEBEP-VGOFMYFVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.69, ALogP 4.55, HBA 7, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): CCCOc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: OIKXJTCLTMODOX-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 241.29, ALogP 3.16, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1ccc(Cc2nc3c4cnn(C)c4ncn3n2)cc1
InChIKey: PLFDMJSNBUMSQB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 1.61, HBA 7, HBD 0, PSA 70.13, QED 0.57
Compound (SMILES): Cc1ccc(NNC(=O)Nc2ccc(Cl)cc2)nn1
InChIKey: IARXQYKAGGLXIZ-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 277.72, ALogP 2.59, HBA 4, HBD 3, PSA 78.94, QED 0.75
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4c(C)cccn4c3NCc3ccco3)cc2c1
InChIKey: YJYSCMCMBOFWSK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.44, ALogP 5.08, HBA 6, HBD 2, PSA 75.59, QED 0.45
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1
InChIKey: PMPHHXZPZXBCSK-GHXNOFRVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.41, ALogP 1.99, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1
InChIKey: YGUDIHOQAIXIFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccco1
InChIKey: HEIVIJJEKZUFAZ-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 236.25, ALogP 1.69, HBA 4, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)cc1
InChIKey: ZZDDSFANFCTUMW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.58, ALogP 5.66, HBA 4, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCCCC1NC(=O)NC1C
InChIKey: NRYDTMPYVQXREL-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): C=CCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)SC1=S
InChIKey: BNRSQCUOPLBUHF-RWPWKDLBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.52, ALogP 4.23, HBA 4, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: OHSZAONIMAVXSO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.85, ALogP 3.95, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl
InChIKey: LTLCPKPWNLFQRV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.18, ALogP 2.76, HBA 4, HBD 2, PSA 96.61, QED 0.86
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: QRQMJQOGTJMDSJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.83, ALogP 4.89, HBA 3, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1
InChIKey: AGBLCCFQXJWYBS-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 370.47, ALogP 3.73, HBA 4, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIKey: XHRQWZDFHJPZSQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.32, ALogP 3.01, HBA 7, HBD 2, PSA 127.37, QED 0.55
Compound (SMILES): COCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(Br)cc3)c2c1N
InChIKey: AZANXBPDZDSAFG-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 581.54, ALogP 6.25, HBA 6, HBD 3, PSA 106.34, QED 0.21
Compound (SMILES): Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c1
InChIKey: QWBDCXYLLVKTDM-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 380.4, ALogP 2.51, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c1
InChIKey: KIYQNRREFVVRSD-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 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C=CCN(CC=C)C(=S)Nc1ccc(OC)c(OC)c1
InChIKey: LUKVYQPTFPPDHO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.4, ALogP 3.07, HBA 3, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OILIWRVQMGSNFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.58, ALogP 2.16, HBA 7, HBD 1, PSA 99.26, QED 0.58
Compound (SMILES): C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIKey: LHCOOACTUZDLLX-FUHWJXTLSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.61, ALogP 2.45, HBA 6, HBD 2, PSA 116.25, QED 0.65
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1
InChIKey: UOYKMFLWSMZYJW-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.72, ALogP 4.07, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCCC1
InChIKey: PIGKOQSIFABCMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.34, ALogP 1.11, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): C=C[C@@](C)(O)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O
InChIKey: XVULBTBTFGYVRC-LHDHZVESSA-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 308.51, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Oc1ccc(C(=S)N2CCCCC2)cc1Cl
InChIKey: UYABLCSBYISIAE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.77, ALogP 3.21, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCN3CCc4ccccc4C3)cc12
InChIKey: GUZKIHXGJQNCND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.68, ALogP 4.05, HBA 5, HBD 2, PSA 47, QED 0.33
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nnc1-c1ccccc1
InChIKey: KAHHKZOOEZXULD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.62, ALogP 2.39, HBA 7, HBD 1, PSA 97.35, QED 0.64
Compound (SMILES): O=C(Nc1cccc(NC(=S)NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: FOHIIVAKMDSIAO-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 381.48, ALogP 4.13, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc1O2
InChIKey: YBAVSBRCKUEGBP-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 458.51, ALogP 1.78, HBA 7, HBD 0, PSA 94.61, QED 0.68
Compound (SMILES): COc1ccc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1
InChIKey: BYBHOJNEMJJCIW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 528.61, ALogP 4.69, HBA 7, HBD 0, PSA 81.45, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NN=C3CCCCC3)c(-c3ccccc3)c2c1
InChIKey: KQNGEHGXTPZJOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.45, ALogP 5.19, HBA 2, HBD 2, PSA 57.25, QED 0.63
Compound (SMILES): O=C1C[C@H]2[C@H](CO)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1
InChIKey: SZJVIFMPKWMGSX-OKYOBFRVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 2.82, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MBCWRIQQZQGSLH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.76, ALogP 2.16, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)s1)c1cccc(F)c1
InChIKey: ONCLFXMVFDNHFB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.36, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1cc(C2CC(=O)n3c(nc4ccccc43)S2)cc(OC)c1OC
InChIKey: XVLWFCCWCKEZIM-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 370.43, ALogP 3.94, HBA 7, HBD 0, PSA 62.58, QED 0.69
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cn4c(C)cccc4n3)s2)cc1
InChIKey: KFUIOSJRVWQFLO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.5, ALogP 4.54, HBA 8, HBD 1, PSA 64.34, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1c1ccccc1
InChIKey: RIDKTDXXDJXGLD-QFIPXVFZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.51, ALogP 3.41, HBA 6, HBD 2, PSA 74.16, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: BMZLKOKOGNREKQ-VAWYXSNFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.93, ALogP 5.03, HBA 5, HBD 3, PSA 113.37, QED 0.2
Compound (SMILES): O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1
InChIKey: XTIBAFMYLAETDT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.24, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1
InChIKey: CZGPJQVOFRJKMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.89, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2
InChIKey: MSOPOOPVNYZACV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.59, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CNC(C)(C)C)cc12
InChIKey: NJRTVOHNUFWLMU-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21970 nM (pChEMBL 4.659999847412109)
Descriptors: MW 438.57, ALogP 4.3, HBA 6, HBD 2, PSA 72.72, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: OLVOOKVBWQEOMH-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 349.31, ALogP 4.75, HBA 3, HBD 2, PSA 70.96, QED 0.52
Compound (SMILES): c1ccc(-c2cc3c(nn2)CCc2nonc2-3)cc1
InChIKey: OYSHBJLBHAYFAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.26, ALogP 2.29, HBA 5, HBD 0, PSA 64.7, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)n1
InChIKey: JOWFSCOYPLHQCB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1
InChIKey: ODSIBCRKXRHHNV-ATVHPVEESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  33290 nM (pChEMBL 4.478000164031982)
Descriptors: MW 350.37, ALogP 3.04, HBA 5, HBD 0, PSA 68.2, QED 0.61
Compound (SMILES): Br.CCCCn1c(=N)n(CCOc2ccc(C)cc2)c2ccccc21
InChIKey: HSAXLRLRYHBZLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.44, ALogP 4.11, HBA 4, HBD 1, PSA 42.94, QED 0.7
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SBPLXFJNSSUYKH-QINSGFPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.86, ALogP 5.7, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: XPPREPIEDYSITP-FYYLOGMGSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.34, ALogP 5.08, HBA 5, HBD 0, PSA 62.21, QED 0.48
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2
InChIKey: DVUIVSPGQHYXMZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.4, ALogP 2.76, HBA 4, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: UVDHHJZJGXTIKD-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 422.53, ALogP 2.24, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C)s1
InChIKey: OWQYMGKGIPXNIU-ANGPLYBPSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.43, ALogP -0.61, HBA 8, HBD 4, PSA 110.46, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: ZXOWZIPIVCJZBG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.47, ALogP 4.94, HBA 5, HBD 1, PSA 43.6, QED 0.41