lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1
InChIKey: HLBKAPUCXBMTLY-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 529.66, ALogP 3.82, HBA 6, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIKey: USIGOSJLQKJFCE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.63, ALogP 2.73, HBA 7, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): CC(=O)NC(CC(=O)NCc1ccncc1)c1ccccc1
InChIKey: KOKXLLMVXJIDOW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 297.36, ALogP 1.97, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCCn1c(SCC(N)=O)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: PSNSJNXUALLYFL-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 376.48, ALogP 1.61, HBA 7, HBD 1, PSA 90.45, QED 0.58
Compound (SMILES): N#CC1=C([S-])NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIKey: YKOZVEHBOXOHDC-LSDHHAIUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.82, ALogP 2.36, HBA 3, HBD 1, PSA 56.77, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: SIUYYMGVGLZSBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 4.33, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
InChIKey: YBUBHUGTMIDOEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.39, ALogP 1.79, HBA 5, HBD 3, PSA 121.8, QED 0.59
Compound (SMILES): Cc1cccc(CNc2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])c1
InChIKey: XFRXPOPJGPABJE-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 432.48, ALogP 3.86, HBA 5, HBD 3, PSA 127.36, QED 0.35
Compound (SMILES): N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccc(Cl)cc1
InChIKey: PFGKLZRVCOTGRR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.91, ALogP 4.84, HBA 6, HBD 2, PSA 87.42, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccccc2)cc1
InChIKey: SCBTTXOPEUARMB-VAWYXSNFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.32, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cn1c(CN2CCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: RFCFCZAASLOFAL-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 370.48, ALogP 2.97, HBA 5, HBD 1, PSA 67.23, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1
InChIKey: BSRPVHOXPDDXNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.58, ALogP 3.58, HBA 7, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1
InChIKey: LRJQULNBCGNMBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.39, ALogP 3.3, HBA 6, HBD 1, PSA 82.82, QED 0.69
Compound (SMILES): CC1(C)CC(C)(c2ccc(O)cc2O)N(c2ccc3ccccc3c2)C(S)=N1
InChIKey: IZBBJNRWRJBVAY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.52, ALogP 5.44, HBA 4, HBD 3, PSA 56.06, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)c1C
InChIKey: KQRNHIDZBQQRRW-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 484.57, ALogP 4.14, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIKey: JKDAEOFCMIENSQ-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 474.58, ALogP 2.08, HBA 7, HBD 2, PSA 123.93, QED 0.68
Compound (SMILES): CC(=O)CCc1c(O)nc2ccc(C)cc2c1C
InChIKey: LHFMYHGVJLRPSR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.31, ALogP 3.08, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3C)C2=O)cc1OCC
InChIKey: IQZBXVNNHGLQLL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.56, ALogP 3.39, HBA 4, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): C/C=C1\COC(C(=O)NCCCN2CCCC2=O)(C(F)(F)F)C=C1C=C(C)C
InChIKey: DOSBPMULRTVTPV-SYZQJQIISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.44, ALogP 3.29, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: IVCGOEBBXRGNLH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.37, ALogP 4.18, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3cccc4c(Br)cccc34)c2n1
InChIKey: RJPXCDQYAOKCGR-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 391.27, ALogP 5.71, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C)c(N3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)c2)no1
InChIKey: WJEGFGHVSCHBAM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 445.45, ALogP 4.73, HBA 5, HBD 1, PSA 74.5, QED 0.63
Compound (SMILES): Cc1cc(=O)n2nc(N(C)CC(=O)NCc3cccc(Br)c3)sc2n1
InChIKey: ZJROTDIQHUXFGU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.31, ALogP 1.97, HBA 7, HBD 1, PSA 79.6, QED 0.68
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: LFLLYEPHQYHCNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.52, ALogP 1.84, HBA 8, HBD 1, PSA 111.72, QED 0.46
Compound (SMILES): CNC(=O)c1cc2cccc(OC)c2oc1=O
InChIKey: LOVTUHYZJSFFMH-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 233.22, ALogP 1.16, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1
InChIKey: WIRLNSFLHCRDIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.44, ALogP 4.33, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)Sc1ccccc1CC2=O
InChIKey: SNTRWYVIUKRICW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.33, ALogP 3.89, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CCOc1ccccc1OCCOc1ccc(F)cc1
InChIKey: LBAPPHMEVOLEJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.31, ALogP 3.68, HBA 3, HBD 0, PSA 27.69, QED 0.72
Compound (SMILES): CC(=O)OC1CC(C)(C)N(OC(=O)c2ccccc2)C(C)(C)C1
InChIKey: CRUMXUQXUADPES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.4, ALogP 3.34, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2cn(C)c3ccccc23)C2CCCCC2)cc1C
InChIKey: QSPUOCIHKKUJRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 6.16, HBA 2, HBD 1, PSA 37.27, QED 0.57
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: ODKGJTYDHWAYSA-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 362.4, ALogP 4.05, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1ccc(Cl)cc1
InChIKey: QNOLTEKXILGKDE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484, ALogP 2.5, HBA 7, HBD 2, PSA 110.41, QED 0.48
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1
InChIKey: BUGOARRPDXZCOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.36, ALogP 6.03, HBA 1, HBD 1, PSA 36.1, QED 0.4
Compound (SMILES): CC1CCc2sc(C(=O)NN=C3CCC(c4ccccc4)CC3)cc2C1
InChIKey: JGJCXYBAQFXZMK-NMWGTECJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.53, ALogP 5.32, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc2c1CCCC2
InChIKey: PJQWEJMGPXYCRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.51, ALogP 2.73, HBA 9, HBD 2, PSA 114.3, QED 0.55
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(Cc1ccccc1)C2
InChIKey: BICBZCWHJGXXRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.94, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: WQBLHJVGXYWXSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.37, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: PUZVPZBFRGRCMG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.93, ALogP 5.25, HBA 5, HBD 1, PSA 69.56, QED 0.51
Compound (SMILES): CCOC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F
InChIKey: UGBADRRMQZZHES-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.24, ALogP 3.37, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Cl)c2)cc1
InChIKey: SEEBLPAOAWTWBF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.81, ALogP 1.92, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: WGQOJRCIYQUUOA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.53, ALogP 2.83, HBA 5, HBD 2, PSA 108.72, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2sc(-n3nc(C)c(CCC(C)C)c3C)nc2C)cc1C
InChIKey: UYDISTCWHKRCQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.59, ALogP 5.71, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)no2)c1
InChIKey: VTWINGQJPGFVRL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 0, PSA 58.81, QED 0.68
Compound (SMILES): Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)o1
InChIKey: ILAQHXQAWFUOFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.17, ALogP 4.47, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: VWNXXIMCDDGWMJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.35, ALogP 2.46, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIKey: JMHBVGRRBOPQDK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.46, ALogP 2.78, HBA 8, HBD 1, PSA 91.16, QED 0.66
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccc(C#N)c3)ncn2)cn1
InChIKey: WQTVNDGJPAEYTG-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 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: WHUWHLHQIKJNMU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.33, ALogP 2.31, HBA 7, HBD 1, PSA 114.72, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12
InChIKey: QXXDTEHNGZLGFT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.27, ALogP 2.51, HBA 6, HBD 0, PSA 85.3, QED 0.61
Compound (SMILES): C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: ROVBNDCIGMCXOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 318.43, ALogP 2.52, HBA 7, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1Cl
InChIKey: NOZFRZSLKUVMOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1
InChIKey: DINSJQMWTWLBBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.41, ALogP 5.67, HBA 3, HBD 1, PSA 51.47, QED 0.51
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIKey: IJSKZYYDBCECDJ-INIZCTEOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.54, ALogP 3.79, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)CC3OC312
InChIKey: WQMGIEOKPKMWEY-AOAFXCOZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.43, ALogP 1.72, HBA 5, HBD 2, PSA 87.13, QED 0.73
Compound (SMILES): CCC(O)c1cc2c(cc1NC(=O)c1ccccc1F)OCCO2
InChIKey: PYNZILNIBGIVIL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.34, ALogP 3.29, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIKey: LXUJDADLQDAZRI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.52, ALogP 4.79, HBA 6, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): O=C(CSc1nc2cc(Cl)c[nH]c-2n1)NC1CCS(=O)(=O)C1
InChIKey: ZKHJNPQCGOXJKI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.85, ALogP 0.96, HBA 6, HBD 2, PSA 104.81, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(Br)o1
InChIKey: SUDKMUQQVXDHHA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.65, ALogP 5.76, HBA 4, HBD 1, PSA 68.27, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WPUPGDTVZIIABU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): O=C(/C=C\c1cccs1)c1c(O)ccc2ccc(=O)oc12
InChIKey: YIEQCEHJISSTDA-ALCCZGGFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.32, ALogP 3.46, HBA 5, HBD 1, PSA 67.51, QED 0.46
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1
InChIKey: JPYXYCVVLKTVFJ-SZCFDOLESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 568.38, ALogP 2.58, HBA 9, HBD 1, PSA 123.6, QED 0.44
Compound (SMILES): Cc1n[nH]c2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2
InChIKey: VIJQCQDBDUDSBN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.2, ALogP 2.76, HBA 5, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): C=CCOc1c(Br)cc(CNn2cnnc2S)cc1OC
InChIKey: MKVJVTQTGYJZIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.26, ALogP 2.65, HBA 7, HBD 2, PSA 61.2, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)cc1
InChIKey: DSZWBORXEWAMTH-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 423.54, ALogP 1.3, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c3ccccc3c2=O)cc1
InChIKey: NEMJAQGMGQLBHG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.5, ALogP 2.45, HBA 7, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIKey: HICVGWDOEAENSY-KGLIPLIRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP 2.47, HBA 3, HBD 3, PSA 95.5, QED 0.8
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2cc(C)cs2)CC1
InChIKey: SJBRYWUIORKUAI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.58, ALogP 3.35, HBA 6, HBD 0, PSA 72.91, QED 0.67
Compound (SMILES): CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)nc2O)c1
InChIKey: RVMGQMNZHRXHPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.35, ALogP 2.05, HBA 7, HBD 3, PSA 118.56, QED 0.72
Compound (SMILES): COc1cc2c(=O)c(S(=O)(=O)c3ccc(C)cc3)cn(Cc3cccc(C)c3)c2cc1OC
InChIKey: RDSRCGLXAKSWDK-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 463.56, ALogP 4.52, HBA 6, HBD 0, PSA 74.6, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)C2
InChIKey: OTNCAAWQLXFHPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.44, ALogP 1, HBA 5, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Br)s2)n1
InChIKey: ZXHNNRCADPSNDK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 303.21, ALogP 3.53, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(C(=O)CSc2nc[nH]n2)cc1OC
InChIKey: HWQKCCRWHIIIJJ-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 279.32, ALogP 1.8, HBA 6, HBD 1, PSA 77.1, QED 0.64
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc3c[nH]nc3c2)s1
InChIKey: WJQGCDDVECCPDO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.45, ALogP 2.97, HBA 6, HBD 3, PSA 112.66, QED 0.59
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCNC1=O
InChIKey: LUHZGHUEDUPVNC-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 404.85, ALogP 0.34, HBA 5, HBD 1, PSA 90.03, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C(C)=O)c1C
InChIKey: XWXYNEPVYSFHAM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.62, ALogP 4.87, HBA 9, HBD 1, PSA 107.36, QED 0.15
Compound (SMILES): COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(O)c1
InChIKey: QQTFAAVWFYDZSH-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 370.49, ALogP 2.51, HBA 5, HBD 2, PSA 56.17, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCc2nc(-c3ccccc3F)no2)CC1
InChIKey: NYPIRVMNGCDQDO-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.42, ALogP 2.55, HBA 6, HBD 1, PSA 97.56, QED 0.81
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: ZLUVOUVYNMZCLJ-AATRIKPKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.71, ALogP 1.34, HBA 6, HBD 1, PSA 94.59, QED 0.63
Compound (SMILES): CCc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1
InChIKey: WDUSFYWTQRYAEV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 353.86, ALogP 4.22, HBA 5, HBD 2, PSA 68.76, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)C2CCC(=O)N(C3CC3)C2)c(OC)c1
InChIKey: AGFMJFNBRZIJKC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 1.76, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1ccccc1OC2
InChIKey: XIXRUMMLKSUSPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 5.59, HBA 5, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): O=P(O)(O)Cc1ccccc1OP(=O)(c1ccccc1)c1ccccc1
InChIKey: PIOMGFJWXBVGSG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.3, ALogP 3.67, HBA 3, HBD 2, PSA 83.83, QED 0.63
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12
InChIKey: NXVDZSIYJQNOHD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.39, ALogP 2.9, HBA 7, HBD 2, PSA 112.13, QED 0.53
Compound (SMILES): Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChIKey: HYLOSPCJTPLXSF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.31, ALogP 2.26, HBA 4, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KUXBANZWEOFIOP-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 285.32, ALogP 0.93, HBA 4, HBD 1, PSA 83.91, QED 0.87
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: UVXAAFITSHYVSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.83, ALogP 5.05, HBA 6, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): Cc1ccc(CC2S/C(=C(/C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1
InChIKey: NCYVPMVGEUZPJG-GFMRDNFCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.53, ALogP 3.28, HBA 5, HBD 0, PSA 73.64, QED 0.55