lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1
InChIKey: ICILSBUNLIGQRW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 517.45, ALogP 4.46, HBA 7, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): COc1cc(NC(=O)c2nc3cc(C)c(C)cc3n(C)c2=O)cc(OC)c1OC
InChIKey: GSCXJANXQUZGSM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.43, ALogP 2.83, HBA 7, HBD 1, PSA 91.68, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1
InChIKey: NAAMEWRPPKCUGI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.42, ALogP 2.92, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCC3CCCCC3)CC2)n1
InChIKey: WPVQEUYSJRVARZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.48, ALogP 3.01, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CC(C)(C)Sc1ccc2nc3c(n2c1)CCCC3.Cl
InChIKey: DRYPHPITSGGPRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.41, ALogP 4.1, HBA 3, HBD 0, PSA 17.3, QED 0.72
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2cc(C)ccc2cc1C
InChIKey: OGWDOFDCJHXSFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.41, ALogP 3.47, HBA 5, HBD 0, PSA 56.26, QED 0.46
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1
InChIKey: YUVATKQDYAWWKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.81, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: MOHCGZJGOWNSIV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.41, ALogP 0.93, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(c4ccccc4)CC3)C2=O)c1
InChIKey: YKFUZBCTEJCKGD-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.86, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c3n2CCCCC3)cc1
InChIKey: UNNKGNVXUZSGHO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.92, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): O=C1c2ccncc2C(=O)N1C1CCCCC1
InChIKey: NRFVKFHVODKZOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.27, ALogP 2.01, HBA 3, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: HMNUBSRKWSGBER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.88, ALogP 5.84, HBA 3, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ATXGEYYUTYEQHW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.44, ALogP 2.6, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): CCC(NCCC1=CCCCC1)=C1C(=O)NC(=O)NC1=O
InChIKey: AEODGIZZYDTOQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 1.5, HBA 4, HBD 3, PSA 87.3, QED 0.41
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC
InChIKey: WHUPKHRAIQFTMT-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 459.52, ALogP 2.63, HBA 7, HBD 1, PSA 117.96, QED 0.64
Compound (SMILES): COc1cc(NC(S)=NCc2ccco2)cc(OC)c1OC
InChIKey: NPXBJMOOTXZHCL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.39, ALogP 3.2, HBA 5, HBD 2, PSA 65.22, QED 0.49
Compound (SMILES): COc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc([N+](=O)[O-])n2)(C4)C3)cc(OC)c1
InChIKey: RMPGZGWQIXKLNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 3.14, HBA 8, HBD 1, PSA 121.41, QED 0.56
Compound (SMILES): COc1ccc2c(CNCc3ccccc3OC)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1
InChIKey: GSBJBMKTEBBEOH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 482.94, ALogP 5.49, HBA 5, HBD 2, PSA 72.72, QED 0.33
Compound (SMILES): Nc1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIKey: ZORXWKXPKMLMLT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 213.26, ALogP 1.44, HBA 2, HBD 1, PSA 46.97, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: XGCHIJHRKMTYLA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.43, ALogP 3.8, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(CSc2[nH]cnc3ncnc2-3)n1-c1ccc(Cl)c(Cl)c1
InChIKey: QBVSZUQSCUIFPH-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.33, ALogP 4.6, HBA 7, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): O=c1cnc2ccccc2n1CC1CCCCC1
InChIKey: BVJLIYSEVRBUFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.32, ALogP 2.98, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC
InChIKey: KOXZIHIPXWTBIG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.58, ALogP 2.91, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nsnc45)C3)sc2c1
InChIKey: PWONHYLJDVKAEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): Fc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2
InChIKey: GHOXGHPAULYOQT-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 330.34, ALogP 2.82, HBA 7, HBD 0, PSA 62.06, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(N)=O
InChIKey: VVZHMBPCUCZNOA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.33, ALogP -0.02, HBA 3, HBD 1, PSA 80.47, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)cc1
InChIKey: HOABBUBVWAWCPH-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 483.59, ALogP 2.54, HBA 6, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): Cc1cc(C)n2c(SCc3c(C)noc3C)nnc2n1
InChIKey: MHLGAQKLZGZAMX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.36, ALogP 2.64, HBA 7, HBD 0, PSA 69.11, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: SQYYJVWHHJKTSQ-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 260.25, ALogP 2.43, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N(C)C)C2=O)cc1
InChIKey: FLKWMIFDNCTOKC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.71, ALogP 1.88, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1N
InChIKey: CQYOTMSWCKDYTD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.7, ALogP 2.28, HBA 5, HBD 1, PSA 70.14, QED 0.86
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2C)o1
InChIKey: NYRXGEWPUGAWCK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.35, ALogP 3.68, HBA 6, HBD 0, PSA 78.88, QED 0.53
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: SPQWIKYHTAKAOE-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 411.48, ALogP 3.68, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): C=CCNC(=O)/C=C/c1c(F)cccc1Cl
InChIKey: ITOBFQXUOJBEGX-VOTSOKGWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.68, ALogP 2.79, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): S=C(Nc1ccc2c[nH]nc2c1)Nc1ccc(Cl)cc1Cl
InChIKey: DRORPJHUSREEOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.24, ALogP 4.68, HBA 2, HBD 3, PSA 52.74, QED 0.59
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: GAORCKHGIUCXGE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.53, ALogP 2.36, HBA 5, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1nn(C)cc1Br
InChIKey: DUPYRBZNAGARFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.19, ALogP 2.77, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)c1
InChIKey: BLDNWKQCYOHIBA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.39, ALogP 4.01, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(Br)c2)nc1
InChIKey: HDKLUNNBNMCHAG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.14, ALogP 2.8, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CC(C)n1nccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIKey: UVERTHXHNQWOMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.47, ALogP 3.73, HBA 5, HBD 0, PSA 78.99, QED 0.65
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O
InChIKey: VQSJDEUTPVXPOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.39, ALogP 2.74, HBA 8, HBD 0, PSA 90.88, QED 0.31
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1
InChIKey: AZKYWXSPZAOEEO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.43, ALogP 3.19, HBA 6, HBD 1, PSA 93.95, QED 0.48
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccon2)c([N+](=O)[O-])c1
InChIKey: USDVBCAOIYHVBZ-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 277.24, ALogP 1.91, HBA 6, HBD 1, PSA 107.5, QED 0.66
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc21
InChIKey: GXTMBOCJEJNZRP-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 508.04, ALogP 4.76, HBA 4, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIKey: HMHZXZYBWCKSIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 2.29, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)ccc1=O
InChIKey: DEBIKDMNMPJXLC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.26, ALogP 0.91, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): COc1cccc(CN2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1
InChIKey: FDHUJJJYWOWHQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.46, ALogP 3.21, HBA 6, HBD 1, PSA 105.65, QED 0.81
Compound (SMILES): Cc1nc(CN2CCN(C(=O)c3ccc(Br)cc3)CC2)cs1
InChIKey: GLQCQVXEEBXBMT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.31, ALogP 3.17, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccccc21
InChIKey: RMRCIUGTXUYGNZ-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 307.8, ALogP 3.48, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)N1CCn2c1nc1ccccc12
InChIKey: ILSQAAAMAQJHCY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.31, ALogP 2.43, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: WETBZWVTECBICQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 3.98, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NCc3ccco3)c2N)c1
InChIKey: GQRMOQUQVGGAFT-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.32, ALogP 1.68, HBA 6, HBD 2, PSA 98.97, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccccc2O)c1
InChIKey: MDOLUNIFQDWRTD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIKey: KCMRQRBEYMBAAY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.32, ALogP 3.91, HBA 4, HBD 2, PSA 72.28, QED 0.55
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZMWMBBFDNBSVLM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.5, ALogP 3.64, HBA 6, HBD 0, PSA 92.95, QED 0.41
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](c3ccccc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: HVEGYZCXDRDCOO-VWNXMTODSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.53, ALogP 2.88, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1c2ccccc2nc2ccccc12
InChIKey: ZHBWKWDAMIJZPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.25, ALogP 3.4, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: RIVHJDXARDMVBY-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 294.31, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2
InChIKey: LXTZDHNWAAMIHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.37, ALogP 0.04, HBA 6, HBD 0, PSA 85.38, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2nc(C)n3cccc3c2=O)cc1
InChIKey: RLZAOTGJRBZGKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.38, ALogP 1.52, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1
InChIKey: NCKGELNPDWILLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.5, ALogP 3.91, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): O=C(NC(=S)NCCN1CCOCC1)c1ccc(F)cc1
InChIKey: HXZRQXZJJKDDHC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.38, ALogP 0.76, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: CHKWUPHRNYWLME-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.38, ALogP 0.54, HBA 6, HBD 4, PSA 163.86, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccncc3)cc2)c1C
InChIKey: KGCFJXZHRBCKRK-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 3.3, HBA 7, HBD 2, PSA 114.19, QED 0.46
Compound (SMILES): CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCN(C)CC2)s1
InChIKey: PGLUPFDXMXYLKD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.53, ALogP 2.74, HBA 6, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2
InChIKey: ZTVIKZXZYLEVOL-IXXDHKBRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.35, ALogP 1.89, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Cl.N=C(N)SCc1ccccn1
InChIKey: MHUXBEIHGVVZGK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 167.24, ALogP 1.21, HBA 3, HBD 2, PSA 62.76, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIKey: ZLPKZJDFZYIYRP-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 439.52, ALogP 4.01, HBA 5, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/N(C)C
InChIKey: QQFXPOCWCZWZBZ-VQHVLOKHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.74, ALogP 2.9, HBA 5, HBD 0, PSA 58.03, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1
InChIKey: KYJSKODERRRIDX-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 453.52, ALogP 2.89, HBA 6, HBD 2, PSA 118.8, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2
InChIKey: YZLBMKFWNDFUGQ-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 346.47, ALogP 4.73, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(O)c1ccco1
InChIKey: QSQNTHAUQYOCHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 3.28, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)OCC)cc1
InChIKey: ZEOYTPPJKNHDIH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.44, ALogP 2.05, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIKey: KYDZLBFHMXLHEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.62, ALogP 4.74, HBA 5, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O
InChIKey: BGZYPADYURYJQJ-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 427.42, ALogP -0.31, HBA 10, HBD 0, PSA 128.51, QED 0.41
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1
InChIKey: SXZDIMQCNHXDIP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.39, ALogP 3.18, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: DUXNVONEZBLCAU-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 336.34, ALogP 3.65, HBA 5, HBD 0, PSA 73.58, QED 0.31
Compound (SMILES): Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: AYVZITNXOMISQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.93, ALogP 3.56, HBA 8, HBD 1, PSA 94.94, QED 0.45
Compound (SMILES): COc1ccccc1OCC(O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21.Cl
InChIKey: NJPHIHDNVLWHKY-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 403.48, ALogP 3.42, HBA 6, HBD 2, PSA 72.4, QED 0.47
Compound (SMILES): O=C(/C=C/Nc1ccccc1)c1ccccc1
InChIKey: KTJZOKJJOYMVPV-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.28, ALogP 3.5, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1cc(F)c(F)c(C(=O)NC2CC2)c1Cl
InChIKey: NASRHFROZNPEAF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.66, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1C(=O)CSC1=O
InChIKey: DDDRXSXZTABFRN-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 314.75, ALogP 1.98, HBA 5, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CCCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIKey: PGNKVQFOSYMCEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.46, ALogP 2.87, HBA 8, HBD 0, PSA 95.51, QED 0.56
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(F)cc2)s1
InChIKey: SZBSVAUOPCLQLS-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 466.52, ALogP 2.92, HBA 8, HBD 1, PSA 110.72, QED 0.48
Compound (SMILES): c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIKey: HHHPYTHYAAQJDO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.64, ALogP 4.86, HBA 9, HBD 0, PSA 75.86, QED 0.34
Compound (SMILES): O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(c2ccccc2F)CC1
InChIKey: XZRIFKDDJMVUON-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.47, ALogP 3.54, HBA 5, HBD 0, PSA 62.47, QED 0.79
Compound (SMILES): OCCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCc1ccco1
InChIKey: IIHCIJLSQNYLDB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.47, ALogP 2.93, HBA 7, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): CO/N=C(\C)CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1
InChIKey: HVWZDJXUTNNVLC-ZXVVBBHZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 385.51, ALogP 5.19, HBA 4, HBD 0, PSA 37.72, QED 0.43
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: VCPKPKWIFPNAPY-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 360.43, ALogP 3.17, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C(=O)O)n1
InChIKey: PWRXMDIWLVSXSY-LICLKQGHSA-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 411.44, ALogP 3.61, HBA 6, HBD 3, PSA 125.4, QED 0.38
Compound (SMILES): CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1cc(OC)ccc1OC
InChIKey: NSWRGIUNOQYJDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.49, ALogP 3.67, HBA 4, HBD 1, PSA 46.09, QED 0.83
Compound (SMILES): CCCCC(=O)NCc1ccccc1Cl
InChIKey: PUOFAUIBAPIVKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.72, ALogP 3.15, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CNc1nnc(CSc2nc(C)cc(C)n2)s1
InChIKey: WDVXWLPCQQHNMA-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 267.38, ALogP 2.28, HBA 7, HBD 1, PSA 63.59, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2n1
InChIKey: LAEOHMYBGLDAPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.58, ALogP 4.18, HBA 9, HBD 1, PSA 103.14, QED 0.25
Compound (SMILES): CC(C)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: RZXMZNWFVSWDJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.29, ALogP 3.07, HBA 3, HBD 0, PSA 39.44, QED 0.76
Compound (SMILES): Cc1cc(C)nc(Nc2cccc(Cl)c2)n1.Cl
InChIKey: WIHRZNOMUVTWAR-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 233.7, ALogP 3.49, HBA 3, HBD 1, PSA 37.81, QED 0.86