lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(C#N)c(N)nc2c1CCC2
InChIKey: SNIKKGLKPIVMGZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.23, ALogP 0.81, HBA 5, HBD 1, PSA 89, QED 0.7
Compound (SMILES): Nc1cccc(S(=O)(=O)O)c1
InChIKey: ZAJAQTYSTDTMCU-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 173.19, ALogP 0.52, HBA 3, HBD 2, PSA 80.39, QED 0.48
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIKey: ALBOINWLZZARAS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.49, ALogP 3.49, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1
InChIKey: VGVDIQCIMMFJNB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 2.13, HBA 6, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)NC1CCCc2ccccc21
InChIKey: QEGUATFKCLLRCY-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 365.48, ALogP 2.71, HBA 4, HBD 2, PSA 55.81, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: YYUSEIHFDFJHHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.51, ALogP 4.17, HBA 7, HBD 2, PSA 115.59, QED 0.62
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccccc2)C(=O)c2ccccc21
InChIKey: CMBUXPJABLCYJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 3.05, HBA 5, HBD 0, PSA 86.26, QED 0.63
Compound (SMILES): CC(NC(=O)CCc1nnc(CCCc2ccccc2)o1)c1ccccc1
InChIKey: FDMRDRLUVQJJMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 4.05, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCc3ccc(Cl)cc3)o2)c2ccccc12
InChIKey: WGGCYQHFLWUGKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.86, ALogP 5.99, HBA 2, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): O=C1/C(=C/NCCc2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: FQFQXQBSEDATGV-HAVVHWLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 4.04, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CC(=O)c1cc(OC(=O)c2ccncc2)ccc1OC(=O)c1ccncc1
InChIKey: PGPRMUHGYVCOPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.34, ALogP 3.12, HBA 7, HBD 0, PSA 95.45, QED 0.39
Compound (SMILES): CC(=O)N1C2(C=CC1(C)C(=O)NCc1ccc(C)o1)CCCCC2
InChIKey: QOGHHBMNNFMMRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.43, ALogP 3.08, HBA 3, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): CCn1nc(C)c(C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)c1C
InChIKey: OIPDXYUJILSFOD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.46, ALogP 5.09, HBA 6, HBD 1, PSA 99.29, QED 0.45
Compound (SMILES): CCN1N=C(c2ccccc2)Cn2c1nc1ccccc12
InChIKey: UKFYAOLFCMWYQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 3.28, HBA 4, HBD 0, PSA 33.42, QED 0.72
Compound (SMILES): CCCCCn1c(C(Cc2ccccc2)NC(C)=O)nc2ccccc21
InChIKey: LIGYTMOJMOXDQB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.48, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1
InChIKey: XQZHOMJIMSNJCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.41, ALogP 4.52, HBA 5, HBD 1, PSA 74.74, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl
InChIKey: QIHKTBRNOLQDGQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.79, ALogP 4.47, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1cccnc1
InChIKey: FBGCPAMAMAAIOG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.28, ALogP 3.04, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1
InChIKey: IIMODNSCBDYZNM-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 418.54, ALogP 1.75, HBA 5, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C(=O)O)C3=O
InChIKey: VDSCKSOYNLTQSY-VGJPRPLGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 646.78, ALogP 7.52, HBA 7, HBD 3, PSA 139.59, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: RFWQLUFGFRWUCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.46, ALogP 3.19, HBA 6, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC(NC(=O)c1ccc(F)cc1)c1nc2ccccc2n1Cc1ccccc1F
InChIKey: DZHDAWHJDALFCF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.42, ALogP 4.85, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cc1ccc(SCCNC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIKey: MJJDTCAZPCXEBL-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 330.41, ALogP 3.73, HBA 4, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1ccccc1O
InChIKey: PQEZZYYEYRWIGK-GDNBJRDFSA-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 397.41, ALogP 1.89, HBA 6, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCSCC3)no2)c(Cl)c1
InChIKey: MZQCHINRRUZZGY-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 368.84, ALogP 3.1, HBA 6, HBD 0, PSA 64.8, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1
InChIKey: NNOFYAAIZIYLMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 2.17, HBA 6, HBD 2, PSA 89.43, QED 0.64
Compound (SMILES): C/C=C/c1ccc(OCC(O)CN2CCCCCCC2)c(OC)c1
InChIKey: FENAEKBBZNBOCY-YCRREMRBSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.47, ALogP 3.73, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc1
InChIKey: NYHILBZIVBKXAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.43, ALogP 3.34, HBA 5, HBD 1, PSA 79.19, QED 0.88
Compound (SMILES): FCCCOc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: PTROLUMTLQMLQF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.8, ALogP 5.2, HBA 3, HBD 0, PSA 35.01, QED 0.58
Compound (SMILES): CN1C(=O)NC(c2ccccc2)C2=C1CN(c1ccc3ccccc3c1)C2=O
InChIKey: MXWAWWNLVBWJKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.42, ALogP 3.84, HBA 2, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCCc2ccccc2OC)cc1
InChIKey: YEHJSHZZZHFEKL-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 342.4, ALogP 3.24, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): C=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: OTJFTLRXGXUHEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.25, ALogP 3.16, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2
InChIKey: ZMXVWFFEPNMQNW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.41, ALogP 3.74, HBA 4, HBD 0, PSA 42.31, QED 0.53
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: AZFBLLCNOQPJGJ-OZFKZPMASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 847.02, ALogP 4.75, HBA 14, HBD 5, PSA 209.04, QED 0.21
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIKey: WKCVCHQGJXNNQU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.22, ALogP 3.41, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(F)cc2)n1
InChIKey: UYYVUDIDRUICIP-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 367.43, ALogP 2.51, HBA 6, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIKey: UBQBAURJAMTQHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.03, ALogP 3.14, HBA 7, HBD 0, PSA 83.47, QED 0.46
Compound (SMILES): CC12COC3(C(=O)Nc4cccnc4)CC1CCC32C
InChIKey: NQOTWEWBZJOSEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.35, ALogP 2.62, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccc2)cc1
InChIKey: CVQPUZPHCUWVPS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.39, ALogP 3.35, HBA 5, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BHLWYMFRLYEQQS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.64, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): COc1ccc(OCc2nnc(S)o2)cc1
InChIKey: RMGYHGUVGLHBIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.27, ALogP 1.95, HBA 6, HBD 1, PSA 57.38, QED 0.82
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: FGNVWFVQBRWEIN-DHQHLYBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 567.65, ALogP 8.18, HBA 3, HBD 0, PSA 29.54, QED 0.22
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1
InChIKey: UZYRITPJTJTRGM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.61, ALogP 1.42, HBA 7, HBD 0, PSA 104.3, QED 0.56
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc12
InChIKey: XZNZINRCDUVBMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.39, ALogP 3.47, HBA 6, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1
InChIKey: DPFSXIVYNLCXFE-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 342.42, ALogP 3.23, HBA 7, HBD 0, PSA 62.06, QED 0.46
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(O)cc1O
InChIKey: ATQCYWIMQARXNV-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  42370 nM (pChEMBL 4.373000144958496)
Descriptors: MW 282.3, ALogP 3.16, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(COc2ccc(Br)cc2)cc1
InChIKey: XOQLVPUKCHMPNL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.28, ALogP 3.94, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIKey: GSNSZQXXSDUZND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.47, ALogP 4.23, HBA 5, HBD 0, PSA 68.98, QED 0.36
Compound (SMILES): COC(=O)Cc1csc(Nc2ccc(F)c(Cl)c2)n1
InChIKey: WRCBECPBVQNNNO-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 300.74, ALogP 3.39, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3C)o2)c2ccc(F)cc2)cc1
InChIKey: MVTAAHGKSPRSLG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.53, ALogP 5.52, HBA 6, HBD 0, PSA 68.46, QED 0.32
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIKey: LGBVZRMZELLLTD-KRWLEEIBSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 635.71, ALogP 3.43, HBA 11, HBD 2, PSA 134.5, QED 0.12
Compound (SMILES): COc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1Br
InChIKey: HAKCQNFJULULCS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 345.26, ALogP 2.86, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCCCn1ccnc1
InChIKey: DIUDIYZBPHIDNP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.29, ALogP 2.5, HBA 7, HBD 1, PSA 92.81, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C
InChIKey: CGPLORAEKMSDPW-GDNBJRDFSA-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 354.38, ALogP 3.19, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cl.OC(COCc1ccc2c(c1)OCO2)CN1CCN(Cc2ccccc2)CC1
InChIKey: AZYFIKRUMSQZEQ-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 384.48, ALogP 2.11, HBA 6, HBD 1, PSA 54.4, QED 0.75
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C)c(Cl)c3C)C2SC1
InChIKey: RTYDKGGTXYASFR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.91, ALogP 0.85, HBA 8, HBD 2, PSA 130.83, QED 0.46
Compound (SMILES): Cc1ccc(-c2noc(-c3nnn(CC(=O)Nc4cccc(C(F)(F)F)c4)c3N)n2)cc1
InChIKey: SOOHCMCDYLWJOG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 443.39, ALogP 3.54, HBA 8, HBD 2, PSA 124.75, QED 0.48
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FAGWGXQFJQHRRN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.43, ALogP 1.67, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3C)c1
InChIKey: WHQNDWUUZIWLPZ-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 352.43, ALogP 3.74, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2noc3c2CCCC3)sc(C)c1C
InChIKey: NSTHINDRGCKYIL-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 348.42, ALogP 3.66, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1
InChIKey: JIALHOHWBBQUAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.96, ALogP 6.75, HBA 5, HBD 2, PSA 71.84, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3n(c2C)Cc2ccccc2-3)cc1
InChIKey: ZYCASFPOFAJMAJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.34, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Brc1ccccc1OCCCOc1cccc2cccnc12
InChIKey: YTYDVRITSVRLLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.24, ALogP 4.85, HBA 3, HBD 0, PSA 31.35, QED 0.59
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1
InChIKey: FHZDCQKFORAGKB-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 334.45, ALogP 1.9, HBA 7, HBD 1, PSA 89.41, QED 0.86
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1
InChIKey: UWKJYNUZSGZKNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.77, ALogP 4.41, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3ccnn3C(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: YYJYVZGLQYRJOT-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 429.45, ALogP 4.4, HBA 5, HBD 1, PSA 53.4, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NMRKAHCPMQZBPR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 410.47, ALogP 1.56, HBA 7, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OCC)cc1
InChIKey: CPRAXTDNNMKKOJ-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 442.59, ALogP 3.8, HBA 8, HBD 1, PSA 99.16, QED 0.38
Compound (SMILES): CC(O)CNCCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: KJZVGRXWNKJRKR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.39, ALogP 3.22, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-SECBINFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIKey: HXRLYDRPZZYFEC-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 415.94, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): Cc1ccc(C)c(-c2nc3cc(N)ccc3[nH]2)c1
InChIKey: DESSBQFWZVRBJT-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 237.31, ALogP 3.43, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: RDSJNGYKDCCYKY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.55, ALogP 4.42, HBA 7, HBD 2, PSA 97.39, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2cccs2)no1)Nc1cnc2ccccc2c1
InChIKey: XATLOFGMLVQERH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.4, ALogP 3.92, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): CC(=O)N1C(C)c2ccccc2C(C)(C)CC12CCCCC2
InChIKey: ZOUZBYNFKZTCNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.46, ALogP 4.98, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Oc1ccc(Br)cc1CNn1cnnc1
InChIKey: TVJLPFJHWBJWBX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.1, ALogP 1.49, HBA 5, HBD 2, PSA 62.97, QED 0.89
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2nccs2)c1
InChIKey: XJQVIFHMRXBDMW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3060 nM (pChEMBL 5.513999938964844)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1
InChIKey: KUZDXPQUGYJHOJ-JYRVWZFOSA-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 305.4, ALogP 3.08, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1
InChIKey: PRHNDIIFUQLEKH-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 510.57, ALogP 3.19, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: MOUIIYNWXSCBHW-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 487.56, ALogP 3.24, HBA 7, HBD 3, PSA 144.55, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: OZBJPMHOIRUQHG-GQCTYLIASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.43, ALogP 3.66, HBA 5, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3c2=O)cc1
InChIKey: BFXAWOQHUREXAI-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 483.45, ALogP 4.91, HBA 6, HBD 1, PSA 82.45, QED 0.42
Compound (SMILES): COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1O
InChIKey: WWYSWFUVWNBVQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 1.27, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1
InChIKey: HGDWZPLKFIHLJB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.54, ALogP 3.38, HBA 7, HBD 1, PSA 78.67, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N=Nc2ccccc2)c(NC(=O)C2CCCO2)c1)C1CCCO1
InChIKey: GOOBZODYDNMMBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.46, ALogP 4.34, HBA 6, HBD 2, PSA 101.38, QED 0.69
Compound (SMILES): COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: LWOHMJBVZWMYON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.26, ALogP 2.51, HBA 3, HBD 0, PSA 39.19, QED 0.7
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCc2ccccc2C1
InChIKey: CDQZPPMDZCCTER-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 322.23, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)n1
InChIKey: YAPIAJTXZIZKOS-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.38, ALogP 2.92, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1Oc1nc(-c2cccnc2)nc2ccccc12
InChIKey: AHUIUVFHNDUXJY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.32, ALogP 4.53, HBA 6, HBD 0, PSA 91.04, QED 0.39
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CNCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: KLJRMUFYELFKQE-DGWAWKJHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 769.94, ALogP -2.76, HBA 12, HBD 12, PSA 316.43, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC
InChIKey: NDHVYEPEGSUFQM-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 361.41, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.58