lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: STMXDGLZXDOVJG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 246.69, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: NKHKKPPGUFVICA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 344.37, ALogP 3.41, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl
InChIKey: FGXWBLXCXQROSF-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 315.79, ALogP 4.54, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1
InChIKey: PWTMPPJXTISSCI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.26, ALogP 2.38, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1
InChIKey: YCAWSRFYBFUHRD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.83, ALogP 3.48, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIKey: AKAZCVFALSCQNF-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  29026 nM (pChEMBL 4.5370001792907715)
Descriptors: MW 338.32, ALogP 3.04, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): Cc1cc(N=C(NS(=O)(=O)c2cc(F)ccc2F)c2ccccc2)n(-c2ccccc2)n1
InChIKey: WDIHGAVNVBVXDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.49, ALogP 4.52, HBA 5, HBD 1, PSA 76.35, QED 0.36
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(O)n2)n1.Cl
InChIKey: LCNCIGFXLJTJMD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.44, ALogP 1.78, HBA 9, HBD 2, PSA 114.3, QED 0.43
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)s1
InChIKey: BETYEEBQUBTSHB-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 417.54, ALogP 1.96, HBA 8, HBD 1, PSA 104.21, QED 0.73
Compound (SMILES): Cn1cccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: AFYIQDHWJYALKM-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 242.24, ALogP 2.48, HBA 4, HBD 1, PSA 76.75, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(NC(=O)c4ccco4)c3)nc2c1
InChIKey: FXKPMHAUESWTHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccc(C=O)cc2)c2ccccc2)cc1Cl
InChIKey: ZYTKCPPYDSQBFJ-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 407.85, ALogP 5, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCCC2
InChIKey: IOHLHWMONFPKCU-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 385.54, ALogP 4.84, HBA 6, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): COc1cc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc(OC)c1OC
InChIKey: AVWLBGJDKILGGS-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 493.97, ALogP 3.98, HBA 8, HBD 0, PSA 103.99, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1
InChIKey: HDZGBYKBASMJIO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.63, ALogP 4.51, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1
InChIKey: PWUAXJOVNRXLDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.52, ALogP 1.06, HBA 9, HBD 2, PSA 110.5, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1
InChIKey: ONJSSTQFERFDFA-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 364.4, ALogP 3.95, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIKey: GHKYGLGCLWTXTK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIKey: HUXOCQDXGNSWCG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.24, ALogP 3.28, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1
InChIKey: BIYDGMUSKQFINS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.57, ALogP 3.35, HBA 8, HBD 1, PSA 89.77, QED 0.54
Compound (SMILES): Oc1cc(C(F)(F)F)nc2ccc(OC(F)(F)F)cc12
InChIKey: FOSLEIYRFCRULX-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 297.15, ALogP 3.86, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIKey: MNVWGPUDINEAEW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.58, ALogP 3.84, HBA 6, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)oc3n2)cc1OC
InChIKey: AWRRJSJEZMXRLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.5, ALogP 2.89, HBA 8, HBD 2, PSA 112.5, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VTWVDZGKNMLBDQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NCCCn1ccnc1
InChIKey: GLVGTQSJDIPCJL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.41, ALogP 1.86, HBA 6, HBD 1, PSA 68.92, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1
InChIKey: WQJPXPCVHYJCHT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.38, ALogP 1.9, HBA 5, HBD 1, PSA 98.82, QED 0.39
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: XVFHFTCCXKMOJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.42, ALogP 3.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: GSIHNCKVBIFVNW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.49, ALogP 3.01, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: NNJGMVKEYJFXRO-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 329.42, ALogP 3.25, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC#N
InChIKey: DQYSEXSJAHWMOQ-XVNBXDOJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.41, ALogP 2.56, HBA 8, HBD 1, PSA 116.11, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccccc1
InChIKey: PUGQDHIPXIDYRH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 3.2, HBA 5, HBD 1, PSA 76.36, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC(C)(C)C
InChIKey: SUXQEAVAXNVPSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 2.15, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1C
InChIKey: ATOGCSQYYNYGFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.44, ALogP 3.58, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1
InChIKey: PQAJZYSCBOQHMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.37, ALogP 1.2, HBA 8, HBD 1, PSA 107.84, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1
InChIKey: OZSYTWKMNYAWBT-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 = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.53, ALogP 4.64, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1
InChIKey: SBWWSKSGOLBHLX-AFMQZQPLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: ZYTDTMMWZPMAAG-JCGAUMLPSA-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 407.38, ALogP 3.35, HBA 7, HBD 1, PSA 114.42, QED 0.46
Compound (SMILES): COc1ccccc1N=C(S)N1CCN(c2ccccc2F)CC1
InChIKey: BUUULQGGGHBRDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.44, ALogP 3.57, HBA 3, HBD 1, PSA 28.07, QED 0.52
Compound (SMILES): O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DIRDUHJSLICCPD-NYFMKLKXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 610.66, ALogP 4.29, HBA 9, HBD 1, PSA 110.91, QED 0.31
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: WUSATXQMMNOCNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.56, ALogP 2.1, HBA 5, HBD 1, PSA 103.86, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(C2=CC(c3ccco3)n3ncnc3N2)c1
InChIKey: WGGSVKHCGWOKON-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 321.34, ALogP 2.89, HBA 6, HBD 2, PSA 84.98, QED 0.77
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: ZRPCBSVZDYOXLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.51, ALogP 3.98, HBA 4, HBD 1, PSA 31.64, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccco2)nn1-c1cccc(Cl)c1)N1CCCCC1
InChIKey: NINDOYIZKDYQNK-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 355.83, ALogP 4.41, HBA 4, HBD 0, PSA 51.27, QED 0.7
Compound (SMILES): Cc1ccc(NC2=NC(c3ccc(C)cc3)n3c(nc(C)cc3=O)N2)cc1
InChIKey: KUAHYNTVYFRSRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.43, ALogP 3.61, HBA 6, HBD 2, PSA 71.31, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC(C)OC(C)C1)CC3
InChIKey: SXONHAOPCABKBQ-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.46, ALogP 2.47, HBA 3, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1
InChIKey: ZRONDIUIVSNYSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.51, ALogP 3.03, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): CC1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC(C)O1
InChIKey: FQYQIFZGAFMKAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.45, ALogP 4.01, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1
InChIKey: WMZNEAHJHDAJND-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 335.41, ALogP 3.32, HBA 6, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F
InChIKey: DUDITNSSGPGFJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.83, ALogP 4.27, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: ICIHHGJTCZSGMX-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 353.42, ALogP 3.21, HBA 5, HBD 1, PSA 81.18, QED 0.89
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4csnn4)C3)ccc2c1
InChIKey: WTLMZFJFOLPUGP-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 381.46, ALogP 3.44, HBA 6, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2cccc(C)c2)c1Cl
InChIKey: PRJLHQKDFHUXRR-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 291.78, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PHFSUCHEGNFXPU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.87, ALogP 2.96, HBA 5, HBD 3, PSA 113.7, QED 0.23
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)n2nnnc2N1
InChIKey: MVDHIDVDMAXJRY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.34, ALogP 1.39, HBA 8, HBD 2, PSA 110.51, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: VNVUTYNVYQQBPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.4, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: JZFIUVXJNCAABO-YBEGLDIGSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4429 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.94, ALogP 4.27, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1nnc2ccccn12
InChIKey: HZQLAUWDSRCRKK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.4, ALogP 1.62, HBA 7, HBD 2, PSA 102.38, QED 0.69
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1
InChIKey: ZEPYUQNYKWNTAM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.35, ALogP 2.89, HBA 5, HBD 1, PSA 73.59, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: QAAYVSWZIXUNMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.2, ALogP 4.32, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): CC(C)Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21
InChIKey: RRRWWJGVCFXMTB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.58, ALogP 5.1, HBA 6, HBD 1, PSA 104.33, QED 0.51
Compound (SMILES): COc1cc(CO)ccc1OCc1ccc(Cl)nc1
InChIKey: DHKVHEXDEXPCMV-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 279.72, ALogP 2.81, HBA 4, HBD 1, PSA 51.58, QED 0.86
Compound (SMILES): CCOc1ccccc1Nc1nnc(Cc2ccccc2Cl)c(O)n1
InChIKey: NATKOCPBFXUMJI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.81, ALogP 3.96, HBA 6, HBD 2, PSA 80.16, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: FIFNEJUVZMBTFA-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 451.89, ALogP 3.94, HBA 6, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): CCO.Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIKey: NUTBBQJVBIMZTE-LMOVPXPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.32, ALogP -0.59, HBA 8, HBD 2, PSA 132.14, QED 0.65
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-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 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: QCZLIIUZRSIEAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.49, ALogP 3.04, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: OXFXMGKNXSFJIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.66, ALogP 5.28, HBA 4, HBD 0, PSA 58.95, QED 0.58
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(C3CCCC3)c(=O)[nH]c2c1
InChIKey: FQQUMNHCVSJLIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.43, ALogP 2.46, HBA 6, HBD 2, PSA 102.42, QED 0.69
Compound (SMILES): CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIKey: YKBDJVZWOWMTEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.48, ALogP 2.63, HBA 8, HBD 2, PSA 102.44, QED 0.57
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c(=O)c2ccc(C)nc21
InChIKey: QZWPXVVYHVMKIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.51, ALogP 4.77, HBA 8, HBD 0, PSA 92.42, QED 0.25
Compound (SMILES): Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: JBNOVHJXQSHGRL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.16, ALogP 2.39, HBA 3, HBD 1, PSA 56.23, QED 0.56
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)N1CCCCC1
InChIKey: OJPHVWSNMWNZJD-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 295.41, ALogP 1.89, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)N=c1nc(S)ss1
InChIKey: CKCZMSJXYALFOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 268.39, ALogP 2.54, HBA 5, HBD 1, PSA 42.32, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: IRJCYQZNUUWHOO-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 463.6, ALogP 4.06, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl
InChIKey: GAHPGDAWUWUVOG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.3, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: GTCRRIMGJQLMRJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.49, ALogP 4.37, HBA 4, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: QJTXGMAZDDITGM-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 467.55, ALogP 3.15, HBA 7, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1
InChIKey: DFDAIVPFRALWTM-VOTSOKGWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: NRCKMILNOSXQBK-GQCTYLIASA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 288.35, ALogP 1.59, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cnc(C)cn3)sc2c1
InChIKey: RNMBGLCZBCTUEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.37, ALogP 3.05, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2C(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: LZRBIPOIMOYIFN-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 383.47, ALogP 3.89, HBA 5, HBD 0, PSA 75.81, QED 0.58
Compound (SMILES): CCCc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: IOWOQHPRCPCINP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 3.45, HBA 6, HBD 1, PSA 65.59, QED 0.64
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIKey: AFSLRXYYANFMSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.22, ALogP 3.25, HBA 4, HBD 1, PSA 67.49, QED 0.73
Compound (SMILES): C=CCN(c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(C)(=O)=O
InChIKey: XYSHBGWXCSUDFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.46, ALogP 3.51, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: RNUCEEBLYZZXAQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.31, ALogP 2.59, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(S)=NCCCN(C)C
InChIKey: PVLNXRKLOOLQLS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.66, ALogP 3.09, HBA 7, HBD 2, PSA 73.66, QED 0.22
Compound (SMILES): COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: DKOJAMITDVVFPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CC1CCCCC1NC(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: NHYJCNIOYCGGBF-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 333.82, ALogP 3.62, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: DAVVTPNCNRGHGY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.56, ALogP 3.21, HBA 8, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIKey: ITFYKBKWYRVVDS-OUKQBFOZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.5, ALogP 2.63, HBA 5, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: FTMWZVAKZUMZAU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.49, ALogP 3.99, HBA 5, HBD 1, PSA 54.04, QED 0.68