lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: PJJARSYRNWSUPJ-OQLLNIDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 3.97, HBA 3, HBD 0, PSA 66.93, QED 0.36
Compound (SMILES): CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIKey: OUIXYNMFJISCIK-ONUIUJJFSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 417.46, ALogP 4.09, HBA 5, HBD 0, PSA 78.67, QED 0.18
Compound (SMILES): NC(CSS(=O)(=O)O)=NCCC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SKNKECQOIDIDTG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.49, ALogP 1.6, HBA 5, HBD 3, PSA 112.98, QED 0.29
Compound (SMILES): Fc1cccc(NC(=S)N2CCc3ccccc32)c1
InChIKey: LXPDPGWVZGTPTC-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 272.35, ALogP 3.59, HBA 1, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1F)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: BQJPOUCEBYMCNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.86, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: LCDHNNJJZLCNQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.34, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N=C(N)Nc2nc3ccccc3o2)cc1
InChIKey: NBHVHLPLQHSPON-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 310.31, ALogP 2.4, HBA 4, HBD 2, PSA 102.74, QED 0.57
Compound (SMILES): Oc1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIKey: ZHYXOCHZQKQEKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92382 nM (pChEMBL 4.033999919891357)
Descriptors: MW 270.34, ALogP 1.5, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2C)Cc2ccco2)cc1
InChIKey: UBIHHMDQMJEJLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.56, ALogP 3.56, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): Cc1cn2c(nc(=O)c3cccnc32)s1
InChIKey: UVMANZGFIFOIDD-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 217.25, ALogP 1.61, HBA 5, HBD 0, PSA 47.26, QED 0.57
Compound (SMILES): Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: SJZLTFZFTPYYDQ-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 319.32, ALogP 2.06, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)NN)c2C1
InChIKey: YAHBQFQHOVVECT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.35, ALogP 1.55, HBA 3, HBD 3, PSA 83.8, QED 0.43
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: QOLDIIPBPPNORB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.51, ALogP 3.83, HBA 4, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1=NCCN1
InChIKey: PHMXXFCOEZYAHA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.21, ALogP 1.53, HBA 4, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)Nc4cccc(Cl)c4C)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: HCOXPHTWWYJRAM-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 506.01, ALogP 4.3, HBA 7, HBD 1, PSA 80.87, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: QQUBTOQQOGRENN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.27, ALogP 5.5, HBA 4, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): CCSc1cnn(-c2ccccc2)c(=O)c1SCC
InChIKey: RHIIWOOAQBPGAP-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 292.43, ALogP 3.46, HBA 5, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1
InChIKey: VYWRWCKYYPGACQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.57, ALogP 3.58, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): S=C(NC1CCCCCC1)NC1CCCC1
InChIKey: WELJBUXHHWPBNG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.42, ALogP 3.12, HBA 1, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)cc1
InChIKey: BCMFSKGIXOKKNL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.6, ALogP 5.17, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2N(C)C)cc1
InChIKey: SQQJBYHIKJOGDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.3, ALogP 2.13, HBA 7, HBD 1, PSA 79.97, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: QXYQDABHARDRLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.56, ALogP 4.65, HBA 8, HBD 0, PSA 71.17, QED 0.3
Compound (SMILES): COCCc1nn2c(=O)cc(COC(=O)COc3ccccc3C)nc2s1
InChIKey: PGEIQZOOTRVBEE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.43, ALogP 1.77, HBA 9, HBD 0, PSA 92.02, QED 0.54
Compound (SMILES): Br.O=S(=O)(c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1)N1CCCC1
InChIKey: XAOGQNJYOUAGTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.41, ALogP 5.1, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)c2)cc1
InChIKey: YZGBWGCSDAKFDO-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 463.52, ALogP 4.07, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1
InChIKey: HWMCPHAHXGBJRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: XTAQOPQLTSEANH-KRWDZBQOSA-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 472.54, ALogP 2.37, HBA 7, HBD 3, PSA 139.48, QED 0.45
Compound (SMILES): C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C
InChIKey: QXOGUJBLFGTMLN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.25, HBA 6, HBD 0, PSA 67.91, QED 0.44
Compound (SMILES): CCCn1nnc(NC(=O)/C=C/c2ccco2)n1
InChIKey: IZFYROQHULUNDU-AATRIKPKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.26, ALogP 1.33, HBA 6, HBD 1, PSA 85.84, QED 0.81
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1
InChIKey: XCHVPYSFXMFKGF-BOPFTXTBSA-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 341.25, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.81
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OZVDWCWYBLMCMF-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 389.48, ALogP 5.23, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): COc1cc(-c2nnc3sc(-c4cccnc4)nn23)cc(OC)c1OC
InChIKey: MUAIERCCLKTNGW-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 369.41, ALogP 2.94, HBA 9, HBD 0, PSA 83.66, QED 0.53
Compound (SMILES): O=C(Nc1cccc(OC(=O)N2CCCCC2)c1)N1CCCCC1
InChIKey: HYGNFPAUWYXTTD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1
InChIKey: JDDOVEYQEXYDNM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.53, ALogP 5.88, HBA 7, HBD 0, PSA 65.97, QED 0.28
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O
InChIKey: ZSVACLAZDFXWQG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 263.3, ALogP 3.91, HBA 2, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COC(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc([N+](=O)[O-])c1
InChIKey: ABOPSBLRNVQCDX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13600 nM (pChEMBL 4.866000175476074)
Descriptors: MW 414.33, ALogP 1.75, HBA 9, HBD 1, PSA 151.14, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2ccccc2OC)cc1
InChIKey: TYHIFLNDAWLBHW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.31, ALogP 2.74, HBA 5, HBD 0, PSA 61.83, QED 0.61
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2cccc(F)c2)cc1
InChIKey: UEJPZRWDICRFLX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.47, ALogP 4.4, HBA 5, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc2cc(N)ccc2o1
InChIKey: UETQYGACINQVKI-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 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: IKRWSIONZWYJSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 3.63, HBA 5, HBD 0, PSA 53.98, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)n1
InChIKey: CKPXKNDREMSXME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.5, ALogP 1.6, HBA 10, HBD 0, PSA 87.31, QED 0.65
Compound (SMILES): COc1cccc(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIKey: ZAGGCEVUVAOPLR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.39, ALogP 2.49, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): CCN(CC)Cc1oc(CO)cc(=O)c1O
InChIKey: WFEXVZXSHXQWAZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 227.26, ALogP 0.68, HBA 5, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1
InChIKey: RVXPVWMMLRIREY-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 396.4, ALogP 3.81, HBA 6, HBD 2, PSA 99.03, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)cc1
InChIKey: NBVRWDCUJIJGPR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.57, ALogP 5.19, HBA 7, HBD 0, PSA 106.53, QED 0.22
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCC1CCCO1
InChIKey: LEJUMFURWWVPNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 2.18, HBA 7, HBD 1, PSA 81.41, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: KTTULLJTXVRCEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.9, ALogP 3.77, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC
InChIKey: OOZOAPRKCFWJBL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 542.71, ALogP 4.95, HBA 10, HBD 0, PSA 78.59, QED 0.17
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nc(OC)n1
InChIKey: MWLPNRDFKQUNBR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.07, ALogP 4.29, HBA 9, HBD 3, PSA 131.54, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3C=CC2C#N)cc1
InChIKey: WUJAMDNMCMEVOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.32, ALogP 3.26, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIKey: UKPRQOGKDXAOGI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 404.47, ALogP 2.99, HBA 5, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)nc2s1
InChIKey: YFPYPWCAYFWUHN-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 490.59, ALogP 4.28, HBA 8, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BWVWWYVPTHOVAW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.39, ALogP 2.3, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC
InChIKey: KHILYEQSBMKWIW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.47, ALogP 2.9, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: ZLFAPJWEWBZKED-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 392.44, ALogP 5.01, HBA 5, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1Nc1ccccc1
InChIKey: JLGZDTDSTCPHJA-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 318.38, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: GVJKUALUBUTVOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.58
Compound (SMILES): CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIKey: AASKXWWMUDSDHE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.47, ALogP 3.56, HBA 7, HBD 0, PSA 66.24, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: OUUMZOOASRSWGE-FOWTUZBSSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4588 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.42, ALogP 3.75, HBA 6, HBD 1, PSA 108.5, QED 0.35
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: NYBAWNUFRLLODH-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 432.91, ALogP 5.21, HBA 5, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)CSC23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1F
InChIKey: IMJWKMNNWGJKST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.48, ALogP 4.75, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1
InChIKey: SCBINQANYKUIDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.43, ALogP 3.12, HBA 5, HBD 1, PSA 47.28, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: OQGJWRPIBZSEET-UXBLZVDNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 548.07, ALogP 3.83, HBA 7, HBD 1, PSA 116.1, QED 0.32
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1cccc(Br)c1
InChIKey: ZIPKOOJBTOGOMO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIKey: XZFGAHCCRVGBDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 0, PSA 83.29, QED 0.77
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC
InChIKey: YWYCTYVHZWHOAQ-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 410.52, ALogP 5.16, HBA 7, HBD 1, PSA 74.44, QED 0.46
Compound (SMILES): CC(C)(C)n1cnc2cc(NCc3ccc(Br)cc3)ccc21
InChIKey: ZNJWXOKYFZOEFW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.28, ALogP 5.17, HBA 3, HBD 1, PSA 29.85, QED 0.7
Compound (SMILES): O=C(c1cccnc1S)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIKey: FUEWFIVAKBVWAB-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 476.81, ALogP 2.93, HBA 5, HBD 1, PSA 70.58, QED 0.69
Compound (SMILES): COc1ccc(CN(C#N)c2nc(SC)nc(N(C)C)n2)cc1
InChIKey: DUQOYUMGPYVRQM-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 330.42, ALogP 2.16, HBA 8, HBD 0, PSA 78.17, QED 0.45
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1
InChIKey: DXDHCNAJXKSPND-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 363.39, ALogP 4.39, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIKey: CYXFDRLGDRWQEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.49, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1
InChIKey: USSVRVIMYUITRL-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 320.37, ALogP 1.9, HBA 4, HBD 2, PSA 98.49, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: NENBBJMKGNIMAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 4.26, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
InChIKey: SAOLFVJKWWRQDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.31, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)cc1
InChIKey: DPENLASUQFVBGY-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 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1C
InChIKey: JWVMMAKHNHOBOG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.48, ALogP 3.11, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2cccc(Cl)c2)n1
InChIKey: ZRNONHUOKAABFD-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 416.79, ALogP 4.76, HBA 5, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): CC1CCCN(CCCOc2ccc(Cl)cc2Br)C1.O=C(O)C(=O)O
InChIKey: UQWKJVGYNRWHMD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.7, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCc1nccn1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12
InChIKey: QHIRBQMBSUOCAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.39, ALogP 4.09, HBA 6, HBD 0, PSA 65.08, QED 0.53
Compound (SMILES): COc1cc(O)cc(OC)c1OC
InChIKey: VTCDZPUMZAZMSB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 184.19, ALogP 1.42, HBA 4, HBD 1, PSA 47.92, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc(OC)c1OC
InChIKey: MXAHTLASVYQHPN-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 482.56, ALogP 4.57, HBA 7, HBD 2, PSA 106.98, QED 0.45
Compound (SMILES): COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-FMNIHWTGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1
InChIKey: NKGJGUHFBAASRG-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 405.43, ALogP 1.81, HBA 7, HBD 1, PSA 115.84, QED 0.7
Compound (SMILES): CCOC(=O)C1=NOC(Cn2cc(C(C)=O)c(=O)[nH]c2=O)C1
InChIKey: LUPMVUALZPKLAU-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 309.28, ALogP -0.55, HBA 8, HBD 1, PSA 119.82, QED 0.58
Compound (SMILES): CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21.Cl
InChIKey: DKHVKWPVZFMEJG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.38, ALogP 2.68, HBA 5, HBD 1, PSA 60.01, QED 0.63
Compound (SMILES): COc1cccc2cc(-c3ccnc(N)n3)oc12
InChIKey: RSZAYWALYOLGAU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1Br
InChIKey: SPUUJQKVDMRYNL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.28, ALogP 4.36, HBA 5, HBD 0, PSA 47.78, QED 0.47
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccnc2ccccc12
InChIKey: ZJOBUHUHKNKLKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.33, ALogP 2.08, HBA 5, HBD 2, PSA 83.56, QED 0.72