lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1
InChIKey: NEDSIIOTKMFFNT-JTHBVZDNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.48, ALogP 2.97, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC
InChIKey: VJCQYGUJMQAARZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.47, ALogP 2.09, HBA 7, HBD 2, PSA 107.89, QED 0.56
Compound (SMILES): COc1ccc(NC(S)=NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: TXELNSOHDLUYGH-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.8, ALogP 4.92, HBA 3, HBD 3, PSA 62.72, QED 0.19
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccc(OC)cc1
InChIKey: UIGODPXDWBZFNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.37, ALogP 2.61, HBA 7, HBD 1, PSA 96.44, QED 0.85
Compound (SMILES): CCCn1nc(C(=O)NCC(C)(C)N2CCOCC2)c2ccccc2c1=O
InChIKey: NJLQZYIBLGDFEY-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.47, ALogP 1.65, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2
InChIKey: JXYHCJMZBZTZGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.35, ALogP 1.69, HBA 8, HBD 1, PSA 113.03, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: LVGYIHUZBOOSNO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.46, ALogP 3.87, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: LQLUWRNMZQAANO-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 477.95, ALogP 4.33, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: BBJBPDBQICGUJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.34, ALogP 1.62, HBA 7, HBD 0, PSA 96.37, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
InChIKey: HYOAJBBEDIIISN-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 408.32, ALogP 2.21, HBA 8, HBD 0, PSA 137.03, QED 0.16
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2
InChIKey: KSYVSHKTGBOOGI-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 412.52, ALogP 3.97, HBA 7, HBD 1, PSA 86.11, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1C
InChIKey: IYDRHQVCSOOQIS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.52, ALogP 2.9, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): NC(=O)CSCc1nc2ccccc2s1
InChIKey: CBEWKNGZOKSHHF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.34, ALogP 2.01, HBA 4, HBD 1, PSA 55.98, QED 0.89
Compound (SMILES): COc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1
InChIKey: CZYARUXRHCOEKM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.33, ALogP 1.68, HBA 8, HBD 0, PSA 87.84, QED 0.5
Compound (SMILES): CN1/C(=C/C(=S)NC(=O)C2CCC2)C(C)(C)c2ccccc21
InChIKey: NOKOBQGXUQIIOX-RVDMUPIBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.45, ALogP 3.54, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(OC(F)F)cc3)c3n2CCCCC3)c1.[Br-]
InChIKey: ULVKDIJASROLLP-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.57, ALogP 5.39, HBA 5, HBD 0, PSA 57.23, QED 0.3
Compound (SMILES): COc1cc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc(OC)c1OC
InChIKey: WFZVJJRYDGJTTH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.44, ALogP 2.13, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccccc4C)n3)cc2)cc1
InChIKey: JSUKAXUWJFQUJN-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 429.48, ALogP 4.81, HBA 6, HBD 1, PSA 86.48, QED 0.43
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O
InChIKey: HWYGPMVAXNLLAD-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 402.42, ALogP 3.13, HBA 7, HBD 0, PSA 92.04, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(CC(O)COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SNDSIQFHZGRUAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.58, ALogP 4.18, HBA 5, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)OCc2cc3ccccc3nc2O)c1
InChIKey: AVIUSLJDVAOCLX-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 293.32, ALogP 3.61, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)c(OC)c1
InChIKey: ZQBQHPHSSFPJTP-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 465.47, ALogP 2.99, HBA 8, HBD 3, PSA 144.72, QED 0.31
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: WSBUCVQTKRXRLB-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 328.39, ALogP 3.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Fc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1
InChIKey: KBSSXSWMICSZLA-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 319.34, ALogP 4.64, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1ccccc1
InChIKey: FCVBUJVFMRCAFY-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 395.91, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: YKUWJBVKDPQVKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.31, ALogP 2.79, HBA 5, HBD 1, PSA 90.7, QED 0.65
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-]
InChIKey: QKPSRAARISQDCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 433.42, ALogP 3.84, HBA 8, HBD 1, PSA 140.15, QED 0.32
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1
InChIKey: FVWUTYPBKLCROA-GDNBJRDFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.56, ALogP 2.11, HBA 6, HBD 1, PSA 83.55, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C
InChIKey: CCJFXCZALRJYHZ-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 510.01, ALogP 3.85, HBA 6, HBD 2, PSA 125.64, QED 0.43
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1
InChIKey: OEZPFZQIEJQJLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.39, ALogP 5.56, HBA 4, HBD 2, PSA 81.42, QED 0.47
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccco1
InChIKey: WWGWQAMSKSJGRX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.37, ALogP 2.11, HBA 5, HBD 1, PSA 82.16, QED 0.85
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1)c1cccnc1
InChIKey: NUHXVQHHYDHQDW-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 350.17, ALogP 2.3, HBA 5, HBD 2, PSA 84.3, QED 0.5
Compound (SMILES): NC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VHHIHHVAYBAKCT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.2, ALogP 3.67, HBA 2, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1S(=O)(=O)N(C)C
InChIKey: GNQZONMACYWYCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.48, ALogP 3.11, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCC4)ccc3n2)CC1
InChIKey: DJQSHBZDPRLHAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.57, ALogP 3.48, HBA 4, HBD 1, PSA 34.64, QED 0.82
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1ccccc1F
InChIKey: CBHCCNCRQPPQGR-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 301.35, ALogP 2.9, HBA 4, HBD 2, PSA 53.49, QED 0.8
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2CC(C)C)nn1C
InChIKey: IMZORTFUIXXCJD-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 285.8, ALogP 2.59, HBA 6, HBD 1, PSA 48.53, QED 0.88
Compound (SMILES): Oc1cc2ccccc2cc1-c1nnc2n1-c1ccccc1SC2
InChIKey: RUKYQWVLZITMAL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.4, ALogP 4.4, HBA 5, HBD 1, PSA 50.94, QED 0.56
Compound (SMILES): COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KKWJOTGFSWWYJO-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 378.39, ALogP 3.92, HBA 6, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIKey: PHBRBAMEJMBFFZ-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 342.42, ALogP 3.21, HBA 7, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Br)cc2)Sc2ccccc21
InChIKey: DALYEYYKQBDCGB-PDGQHHTCSA-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 426.29, ALogP 5.52, HBA 4, HBD 0, PSA 50.52, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: XYOPYBDQASLUFP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.93, ALogP 2.64, HBA 6, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3cccnc3)S2)cc1
InChIKey: SITNFBGFTPVPDJ-ZROIWOOFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 2.34, HBA 5, HBD 1, PSA 88.49, QED 0.85
Compound (SMILES): O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YZWVIRSESMNDLM-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 433.49, ALogP 3.38, HBA 8, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1
InChIKey: OLPHFGSIFLMGPB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.46, ALogP 4.61, HBA 5, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: HCGNOTZYOUMEJE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.55, ALogP 5.25, HBA 7, HBD 1, PSA 60.18, QED 0.46
Compound (SMILES): N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1cccc(F)c1
InChIKey: ONUHLYCFPJAGTC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.42, ALogP 4.18, HBA 4, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1
InChIKey: VJMHLVJMZJVISJ-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 416.55, ALogP 5.6, HBA 4, HBD 1, PSA 43.26, QED 0.4
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O
InChIKey: RANFNRWGTXIDKI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.45, ALogP 0.57, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CC1(C(=O)Nc2cccc3ccccc23)CC1(Br)Br
InChIKey: VLOJVJXHBMLTRV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.08, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCC(C)C3)CC1
InChIKey: XYRSQXIKDNACKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.45, ALogP 1.74, HBA 5, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): CCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
InChIKey: WQQIXFOUKOQUCN-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 366.47, ALogP 3.82, HBA 6, HBD 0, PSA 79.11, QED 0.72
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIKey: LTZDFIQEUSZVAM-BQYQJAHWSA-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 263.25, ALogP 1.44, HBA 4, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): Cc1cc2c(=O)oc(-c3ccccc3Br)nc2s1
InChIKey: ANAMDTZYLYXCBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.18, ALogP 3.99, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): O=C(Cc1nnc(O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: VXFOWESCWRQTAE-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 380.36, ALogP 2.08, HBA 8, HBD 1, PSA 107.84, QED 0.53
Compound (SMILES): Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1
InChIKey: JZYSTFXSYMBXHB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.31, ALogP 3.71, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Nc1ccc2c(c1)nnn2-c1ccccc1
InChIKey: AASWUWVVKDFAMD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.62
Compound (SMILES): CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C1
InChIKey: URASIJOSVZWXDC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 1.55, HBA 8, HBD 0, PSA 82.13, QED 0.6
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1
InChIKey: BNKCQQWLQINRFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.51, ALogP 2.95, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC(C)n1ncc(N2CCOCC2)c(Cl)c1=O
InChIKey: QORSPERFUSHDJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 257.72, ALogP 1.31, HBA 5, HBD 0, PSA 47.36, QED 0.8
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: FRNPVIGDSXNYNU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.94, ALogP 1.61, HBA 7, HBD 3, PSA 132.72, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2c(O)nc3ccc(C)cc3c2-c2ccccc2)CC1c1ccco1
InChIKey: JMKBWRJNDQOQKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.46, ALogP 5.21, HBA 5, HBD 1, PSA 78.93, QED 0.5
Compound (SMILES): COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(O)nc2cc1OC
InChIKey: XPXUOUCCPBWMRG-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 460.54, ALogP 3.85, HBA 9, HBD 1, PSA 98.42, QED 0.48
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1cccs1
InChIKey: SDAOQHDIJTZAHN-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 396.54, ALogP 4.41, HBA 6, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2csc(Cc3ccccc3)n2)cc1
InChIKey: GVHNMZODOUMKJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIKey: KRNTWURUVJVEDI-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 497.57, ALogP 2.92, HBA 7, HBD 1, PSA 114.9, QED 0.5
Compound (SMILES): CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3nccs3)nc2N)cc1
InChIKey: OSNMDXUIZDERCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.57, ALogP 3.23, HBA 9, HBD 3, PSA 113.24, QED 0.49
Compound (SMILES): O=C1C2C(c3ccccc3)(C(=O)N1c1ccc(Cl)cc1)C2(c1ccccc1)c1ccccc1
InChIKey: AEVLUTIKJJHCAL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.94, ALogP 5.77, HBA 2, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccccc2)o1
InChIKey: UNHXBXSRLNWKAV-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 429.5, ALogP 5.47, HBA 7, HBD 0, PSA 68.46, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2nnc(SCc3ccccc3C#N)o2)c1
InChIKey: HUWNARYCKRVAFZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.36, ALogP 3.77, HBA 6, HBD 0, PSA 86.5, QED 0.68
Compound (SMILES): COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: OWMHDKIOISYPCS-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 473.62, ALogP 5.63, HBA 6, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1OC
InChIKey: PKLFGDBGUNXASS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.4, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O
InChIKey: JRJOPKFHOYUYEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.46, ALogP 3.3, HBA 8, HBD 2, PSA 98.5, QED 0.46
Compound (SMILES): Cc1cc(N)n2nc(-c3ccc(C(C)(C)C)cc3)cc2n1
InChIKey: HEKYUPJHHMICHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.38, ALogP 3.58, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIKey: JEYFCLMEVATXCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.48, ALogP 4.37, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3nccs3)SC2=N1
InChIKey: KNNVUDNKSDXMJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.44, ALogP 1.81, HBA 8, HBD 1, PSA 87.02, QED 0.9
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)CC1
InChIKey: IDVULZWKCGVKCP-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 495, ALogP 3.59, HBA 6, HBD 1, PSA 78.41, QED 0.47
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIKey: HEQHCEMLTSTZSQ-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 306.71, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): COc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1
InChIKey: NGDMYUQFCUUXSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.44, ALogP 4.39, HBA 6, HBD 1, PSA 55.21, QED 0.75
Compound (SMILES): NNC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: MPDFAMPLLOPPNC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.74, ALogP 2.25, HBA 4, HBD 3, PSA 81.14, QED 0.44
Compound (SMILES): O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCC1
InChIKey: JWIXYUKPAMOBSU-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 293.35, ALogP 2.6, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): CCOc1ccc2nc(SC(CC)C(=O)Nc3cc(C)on3)sc2c1
InChIKey: ZWEJDNXKPIBLJF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 4.5, HBA 7, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): CCC(CC)C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIKey: LEUFJLZNOHVYLY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.52, ALogP 5.35, HBA 7, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1
InChIKey: JZFNWIRUUILKLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.6, ALogP 2.35, HBA 5, HBD 2, PSA 98.82, QED 0.68
Compound (SMILES): CC1(C)CCCN(C(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: BAQVTQPYHRIZGN-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 338.48, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): N#CCSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c2nc3ccccc3n12
InChIKey: MYUCPCJDLCLXDA-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 444.52, ALogP 2.99, HBA 7, HBD 1, PSA 117.38, QED 0.38
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NCC1CCCO1
InChIKey: CPODSHXVLFHSAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.39, ALogP 1.85, HBA 5, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1
InChIKey: ARJQUEFVVKMABX-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 474.54, ALogP 3.37, HBA 5, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIKey: WOHRVCZGVLKXSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.36, ALogP 2.16, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(CN2CCC(c3cc(-c4cccs4)[nH]n3)CC2)c1
InChIKey: XZRWTNCPHHCOSV-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 391.46, ALogP 5.54, HBA 3, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O
InChIKey: UAPNGEDHJPXPGT-BRIWLPCBSA-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 527.02, ALogP 3.89, HBA 6, HBD 2, PSA 123.32, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C)n2)cc1
InChIKey: KRKHHVFLJIIDQL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12
InChIKey: XYTMZIZVSLIKBW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5896 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.43, ALogP 4.97, HBA 4, HBD 1, PSA 76.74, QED 0.46
Compound (SMILES): Cc1ccccc1/[N+]([O-])=C/c1ccncc1
InChIKey: RRBUHHRAPUIWJT-GDNBJRDFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 212.25, ALogP 2.65, HBA 2, HBD 0, PSA 38.96, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1
InChIKey: MZHXZPFIEKZDCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.4, ALogP 4.11, HBA 4, HBD 2, PSA 80.57, QED 0.66