lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1
InChIKey: RGAJQRZKKQXIEQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 1.25, HBA 6, HBD 2, PSA 112.26, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIKey: CMBONPJLQVAPQD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.64, ALogP 2.55, HBA 6, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): Clc1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)o2)c1
InChIKey: XQWNZDOKEOWJGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.72, ALogP 5.93, HBA 5, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): O=Cc1nc(-c2ccc(Cl)cc2)n2ccccc12
InChIKey: WMDCWTLEGLJZAU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.69, ALogP 3.47, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): CCn1c(SCc2ccccc2C)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: WNQCIDIHVOBFNI-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 409.51, ALogP 4.08, HBA 7, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: BHNGHXARKBYTKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: OIKLSPRMYLRBPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.49, ALogP 4.45, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIKey: RMDBQDQUGXNAGF-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 312.36, ALogP 1.49, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCc1c[nH]c2ccccc12
InChIKey: XZRKMLTVFCCYGB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.3, ALogP 3.13, HBA 4, HBD 2, PSA 83.85, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIKey: YZFQRBOOYQRNJD-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.4, ALogP 2.39, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CC(NC(=O)c1ccco1)C(c1cccs1)N1CCOCC1
InChIKey: CSTWPNCFDRGOBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.41, ALogP 2.53, HBA 5, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): Cc1ccc(OCCCC(=O)N2CCOCC2)c(C)c1
InChIKey: PILOBRRXFYKJKK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.36, ALogP 2.32, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCCN3CCc4ccccc4C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: NIOIBFKJMZBWEE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.77, ALogP 5.78, HBA 6, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1
InChIKey: AXZJZYDAGWVMSD-WJDWOHSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.35, ALogP 3.49, HBA 5, HBD 0, PSA 64.96, QED 0.49
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
InChIKey: FNPUYOVZKMKXSP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.8, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Cc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1cccc(Cl)c1
InChIKey: PXMQKORBMOFUKK-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 384.87, ALogP 3.06, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cnsn1
InChIKey: HYWWZUPKPWHIMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 237.33, ALogP 2.16, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): CCNc1nc(N)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1
InChIKey: NVSJUYNCZWCLQC-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.39, ALogP 1.93, HBA 10, HBD 2, PSA 130.19, QED 0.54
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: BXCDSYZHHWMDFV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 4.49, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: VQYBYCNBKCIVKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.48, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIKey: IEUWPCFLIBYUFF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.4, ALogP 2.68, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1
InChIKey: HUHLKSYHACHVDG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.35, ALogP 1.49, HBA 6, HBD 1, PSA 81.93, QED 0.9
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1
InChIKey: WODAYRVMCOXOFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 2.68, HBA 7, HBD 0, PSA 85.27, QED 0.74
Compound (SMILES): CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1
InChIKey: ZXISXYRWEBDUBA-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 469.93, ALogP 3.4, HBA 8, HBD 1, PSA 104.06, QED 0.43
Compound (SMILES): C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1
InChIKey: LGEKWBIMNDOARU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.46, ALogP 2.63, HBA 2, HBD 4, PSA 48.12, QED 0.48
Compound (SMILES): CCOC(=O)CSc1nc(C(C)(C)C)nc2ccccc12
InChIKey: KBCUNRKOHQPPAP-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6981 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.42, ALogP 3.58, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](CO)O1
InChIKey: XKCNFHFBLPREKU-OZIKLGORSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 585.7, ALogP 5.09, HBA 8, HBD 1, PSA 95.81, QED 0.12
Compound (SMILES): CCc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: PXIXEXGTLKBBNR-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 437.55, ALogP 4.77, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: HQKVNUOWAKPSMD-YVUFSYKSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.74, ALogP 5.23, HBA 11, HBD 2, PSA 135.53, QED 0.13
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: BOURSPPWKPZKLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.45, ALogP 3.48, HBA 9, HBD 4, PSA 176.49, QED 0.13
Compound (SMILES): CCOc1ccc(C(c2c(O)cc(C)n(CCOC)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: IFAFJLNDZZRADE-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 495.6, ALogP 3.96, HBA 7, HBD 1, PSA 67.17, QED 0.48
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)Nc1ccccc1-c1ccccc1
InChIKey: ZRTRWZQCWRPOOK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.9, ALogP 5.88, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(Cl)cc3)nn12
InChIKey: ZTWCPXAERDIQBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.85, ALogP 4.57, HBA 8, HBD 0, PSA 108.86, QED 0.23
Compound (SMILES): Cc1c(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: AKRPDAHAWAGBMC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.32, ALogP 3.12, HBA 5, HBD 3, PSA 126.51, QED 0.49
Compound (SMILES): C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O
InChIKey: YCCSRMUVTXKWLS-QMMMGPOBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP -0.23, HBA 6, HBD 2, PSA 114.18, QED 0.79
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc1
InChIKey: MYSZXLKPBZANPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.47, ALogP 5.16, HBA 4, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(S)=N1
InChIKey: XAZZIBGHWULBSZ-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 3.12, HBA 4, HBD 3, PSA 66.63, QED 0.76
Compound (SMILES): CCCN1CCC(=NNC(=O)c2ccc(Br)o2)CC1
InChIKey: FZJBCLOBQNSWDI-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.21, ALogP 2.63, HBA 4, HBD 1, PSA 57.84, QED 0.86
Compound (SMILES): Clc1cccc(Cl)c1CN1CCN(c2ccccc2)CC1
InChIKey: AENWUTNIRPJXSF-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 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1
InChIKey: YAFIUYBQXMHLKW-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 423.51, ALogP 3.26, HBA 6, HBD 1, PSA 82.97, QED 0.62
Compound (SMILES): CC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: UNRKCCNEGRBZBC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6270 nM (pChEMBL 5.203000068664551)
Descriptors: MW 343.41, ALogP 3.36, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1ccccn1
InChIKey: JIRKXLCMBXAGSO-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 401.88, ALogP 3.69, HBA 5, HBD 3, PSA 96.01, QED 0.59
Compound (SMILES): CN(Cc1ccco1)C(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1
InChIKey: RCGSBCRIKCVUQK-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 481.57, ALogP 3.28, HBA 5, HBD 1, PSA 99.93, QED 0.56
Compound (SMILES): CCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O
InChIKey: JIYUIYHNIILRJI-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 27833 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.35, ALogP 1.92, HBA 7, HBD 0, PSA 95.97, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)cc1
InChIKey: SACNCMPTQMJRRA-JTSIDOJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 543.52, ALogP 2.51, HBA 8, HBD 3, PSA 137.76, QED 0.39
Compound (SMILES): Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: BWWCSYRRKAQGID-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.62
Compound (SMILES): Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c32)c1C
InChIKey: OIRKHFPGGDPBLP-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 414.41, ALogP 1.63, HBA 6, HBD 3, PSA 138.85, QED 0.52
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1
InChIKey: UKZKYGDEIYOPQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 4.65, HBA 6, HBD 1, PSA 74.13, QED 0.56
Compound (SMILES): CCc1ccc(NCc2cc3c(C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: DMUFLCMUZQWKDU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.45, ALogP 4.61, HBA 5, HBD 2, PSA 62.97, QED 0.55
Compound (SMILES): Cc1nc(C(F)(F)F)nc(Nc2ccc(N=Nc3ccccc3)cc2)c1C#N
InChIKey: ZFWOFJGXNGIOKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 382.35, ALogP 5.83, HBA 6, HBD 1, PSA 86.32, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1
InChIKey: NCXUZDSRDQUWKN-OUKQBFOZSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.43, ALogP 4.2, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: OYFSACMZFKBGLI-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 375.54, ALogP 1.36, HBA 4, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): Clc1c(-c2ccccc2)nnn1-c1ccccc1
InChIKey: JROKPQGOVFIVIM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.71, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCOC(=O)CCc1c(C)nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nn2c1O
InChIKey: ITQZPGTWOZDMSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.52, ALogP 3.35, HBA 8, HBD 1, PSA 106.26, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2cccs2)CC1
InChIKey: ABQDJTCVUAGQEB-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 413.52, ALogP 4.38, HBA 5, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1C
InChIKey: NHCHDVPEFSIFML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.28, ALogP 2.2, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LIGYHAJEXQOUBI-ZHACJKMWSA-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 329.42, ALogP 4.36, HBA 4, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: OSSYYBHSGMBOPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.34, ALogP 4.21, HBA 6, HBD 0, PSA 65.53, QED 0.56
Compound (SMILES): O=C(NCCC(=O)N1CCCCC1)c1ccc(Br)cc1
InChIKey: NQRHCZLRBIFUNI-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 339.23, ALogP 2.58, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CC[C@]1(O)CC(O[C@@H]2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC.Cl
InChIKey: KTSRCTOUNGGQEI-VKZSXHDKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 569.61, ALogP 2.16, HBA 11, HBD 4, PSA 163.06, QED 0.33
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIKey: OPJXNEFUTWTDNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.37, ALogP 2.38, HBA 6, HBD 0, PSA 74.08, QED 0.74
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCCC2=CCCCC2)c1C
InChIKey: HDCLEUCXPXGNMR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.39, ALogP 3.45, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCCc1ccccc1
InChIKey: SGYDKXYKQPTBTP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.48, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: BJYOLTAEKKDDFU-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 307.36, ALogP 3.22, HBA 6, HBD 1, PSA 79.67, QED 0.71
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1
InChIKey: CGYIUMHUNJWRHG-VLGSPTGOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 5.97, HBA 5, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1
InChIKey: UYARXVUXHHGCMD-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 389.41, ALogP 3.13, HBA 6, HBD 1, PSA 86.36, QED 0.57
Compound (SMILES): COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1O
InChIKey: RPDACWPAOYKKEZ-AUWJEWJLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3cccs3)S2)cc1
InChIKey: RFZNNYDZZMSUGK-UKTHLTGXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.41, ALogP 4.14, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccccc1
InChIKey: BKMAXMMHJRZQTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: BYUMTFJNTQXHTI-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 365.43, ALogP 3.88, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CN1CCO[C@H](c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-QGZVFWFLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.34, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1nc(NC(C)c2ccccc2)c2c3c(sc2n1)CCC3
InChIKey: XWIUAXOVMXBQIA-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 309.44, ALogP 4.66, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1
InChIKey: HCVIRQAHQORRAA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 3.44, HBA 5, HBD 1, PSA 62.91, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)C3=NNC(=O)CC3)n2)c1
InChIKey: ZMAOVEOLIINQFV-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 360.4, ALogP 2.03, HBA 7, HBD 2, PSA 101.91, QED 0.85
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIKey: BVEGLWLOQHKZSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 507.44, ALogP 4.92, HBA 7, HBD 1, PSA 78.27, QED 0.21
Compound (SMILES): COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1
InChIKey: NBHBZOXYVBCAMQ-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.84, ALogP 3.06, HBA 4, HBD 2, PSA 77.92, QED 0.68
Compound (SMILES): CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: MEDFWXPVXHBGET-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 476.57, ALogP 4.08, HBA 6, HBD 0, PSA 72.22, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C1(O)C(=O)Nc2ccccc21
InChIKey: BXIJPYSMEQLHGD-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 285.24, ALogP 2.05, HBA 5, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)NCCc3ccccc3)nc2n1
InChIKey: QAWXSCHHYDQUCH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.4, ALogP 1.26, HBA 6, HBD 1, PSA 89.25, QED 0.76
Compound (SMILES): CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+]
InChIKey: BITQGIOJQWZUPL-LDCKTULKSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.55, ALogP -0.73, HBA 12, HBD 2, PSA 163.33, QED 0.2
Compound (SMILES): CN1CCN(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: BKFPAKCMQFTXDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.73, ALogP 1.14, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): CCCCOc1ccc(-c2n[nH]c(SCC(N)=O)n2)cc1
InChIKey: DASRMWUCNUWGIX-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 306.39, ALogP 2.23, HBA 5, HBD 2, PSA 93.89, QED 0.58
Compound (SMILES): Cl.c1ccc(COc2ccccc2CNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OGEKHYOYDPGNLG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.5, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIKey: CQMISPIOKWYRMZ-PQNGQFLHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 4.77, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIKey: QBDRAXHCOICPEW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.57, ALogP 3.16, HBA 6, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: OLFYFSVQSTZMGA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.26, ALogP 2.71, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21
InChIKey: DIPLADCLJYNRDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.54, ALogP 5.77, HBA 5, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)N2C(=O)c3cccc(N)c3C2=O)o1
InChIKey: UPTUFAVNIPGDJJ-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 270.24, ALogP 1.61, HBA 5, HBD 1, PSA 93.61, QED 0.63
Compound (SMILES): CCOC(=O)NC1(NC2CCCCC2)Oc2ccccc2O1
InChIKey: WJWHLTYQIODPJP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.36, ALogP 2.74, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)o1
InChIKey: VDJBFENVENLZIE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.19, ALogP 3.27, HBA 7, HBD 0, PSA 69.11, QED 0.56