lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: JXKPPOKCROOGLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.63, ALogP 6.41, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)cc1C
InChIKey: VMMHPKQBPFISBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 3.02, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): Cc1cc(C)c2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(O)nc2c1
InChIKey: XUDOFBYWOYWHLE-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 408.51, ALogP 3.08, HBA 8, HBD 1, PSA 89.19, QED 0.71
Compound (SMILES): CCCC(=O)NCCc1cc2ccc(C)c(C)c2nc1O
InChIKey: SYDUOLNPSPGQHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.38, ALogP 3.02, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nc3c(n2c1)CCCC3
InChIKey: NWWYAULMPSIJDD-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 292.4, ALogP 2.79, HBA 4, HBD 0, PSA 51.44, QED 0.81
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1c2ccccc2Oc2ccccc21
InChIKey: NKOPNLUYOHOGFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.42, ALogP 5.17, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1
InChIKey: FDHJASVIEYCSCZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.32, ALogP 3.18, HBA 6, HBD 1, PSA 102.3, QED 0.33
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1
InChIKey: FCZNWTSWQWTZQI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 504.56, ALogP 3.52, HBA 7, HBD 1, PSA 111.66, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(C)c1
InChIKey: MCYLLDYDHQBNTN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.44, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3onc(C)c32)cc1
InChIKey: ZSEIMZSMSMFFDI-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 5.14, HBA 4, HBD 1, PSA 58.62, QED 0.79
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)nc2c1.Cl
InChIKey: KJQOSEIXZNQGHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.99, ALogP 4.93, HBA 5, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O
InChIKey: ARURKVJASVGHDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 456.45, ALogP 3.66, HBA 6, HBD 2, PSA 128.7, QED 0.43
Compound (SMILES): CCN(CCO)c1ccc(N=Nc2cc(C)[nH]n2)cc1
InChIKey: ZHDWXPJAMSZVEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 273.34, ALogP 2.95, HBA 5, HBD 2, PSA 76.87, QED 0.79
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1
InChIKey: WIKFPJAULQHKJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 4.23, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc3[nH]cnc3c2)nc1C
InChIKey: ZPNHAQUPNYGNHA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.37, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIKey: TXEQVWMCJGYPLC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.48, ALogP 3.21, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccco1
InChIKey: PAHGYLYQPYZBJN-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 343.41, ALogP 2.54, HBA 6, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZKLIZFZMABEAFN-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 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: SKSZZUPWOBUGPC-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 408.89, ALogP 4.51, HBA 5, HBD 1, PSA 72.43, QED 0.51
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(O)nc2c1
InChIKey: ADHPEXKPDZDCGO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.59, ALogP 4.26, HBA 8, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): CN(C)C(=O)c1ccc(COc2ccccc2Br)o1
InChIKey: IAYBPCGINKFSHW-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 324.17, ALogP 3.32, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): N#C/C(=C(/O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1)c1nc2ccccc2[nH]1
InChIKey: RPDHUWLJRMPJDV-MNDPQUGUSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 73790 nM (pChEMBL 4.130000114440918)
Descriptors: MW 465.36, ALogP 3.98, HBA 5, HBD 2, PSA 110.08, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCn4cc([N+](=O)[O-])nc4C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PHZWYNNINWLPGC-BZZCMJIQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 680.76, ALogP 4.41, HBA 10, HBD 0, PSA 142.04, QED 0.14
Compound (SMILES): CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: CYNABGJOKTZYBA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.61, ALogP 4.8, HBA 6, HBD 2, PSA 104.29, QED 0.42
Compound (SMILES): Cc1cc(OCC(=O)OC(C)C)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: BEDXARYXRBYZRP-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): NN=C(S)Nc1c(F)cc(F)cc1Br
InChIKey: KMAHHJKDTDOPDU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.11, ALogP 2.3, HBA 2, HBD 3, PSA 50.41, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1
InChIKey: RNLLWNQGDARIPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.65, ALogP 4.15, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: VJWSISDAWIVWJC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.37, ALogP 4.6, HBA 8, HBD 0, PSA 74.31, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1
InChIKey: BXBOJSOQMGHPHX-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 331.76, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MFIQGXGVTRRDDM-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. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.5, ALogP 1.36, HBA 10, HBD 1, PSA 117.22, QED 0.43
Compound (SMILES): CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: ITVDYLHXQXSRMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.45, ALogP 3.18, HBA 8, HBD 1, PSA 112.79, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccco1)C(=O)Cc1cccs1
InChIKey: CDQOAKSOJDBCLO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.58, ALogP 4.77, HBA 5, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1OC
InChIKey: JVHIGVJTQLMJKV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.3, ALogP 4.44, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): N=C(Nc1ccc(I)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: UUKPIWYXWLJPJF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.29, ALogP 4.05, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIKey: FCISRAPUIYKLPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.53, ALogP 2.12, HBA 8, HBD 1, PSA 113.39, QED 0.52
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: DXCPGADHNHUGFH-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 478.96, ALogP 4.53, HBA 6, HBD 1, PSA 87.27, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CCCO1
InChIKey: UKHMZCMKHPHFOT-LURJTMIESA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): O=C(NCc1ccco1)c1sc2cccc(F)c2c1Cl
InChIKey: VRTDEXKIRBVQDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.75, ALogP 4.22, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3cccc(OC)c3)c(C(=O)Nc3cccc(C)c3C)c2N)cc1
InChIKey: IMDDFIBDDCKFBF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 501.61, ALogP 6.19, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)cc1
InChIKey: VYBPQWXSCMCXGK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3557 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 3.94, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCC3=CCCCC3)c3cccc1c23
InChIKey: FAJNFVMYDGDHHY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 3.57, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Cl)cc1Cl
InChIKey: JYYQAILVCFGHGN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.25, ALogP 5.17, HBA 4, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1
InChIKey: YGMKXVKSOHULFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.59, ALogP 3.7, HBA 8, HBD 2, PSA 89.19, QED 0.71
Compound (SMILES): Nc1cc2c(cc1O)CCCC2
InChIKey: PYACPVPEDYPRRB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 163.22, ALogP 1.85, HBA 2, HBD 2, PSA 46.25, QED 0.45
Compound (SMILES): COc1ccccc1CNN.Cl
InChIKey: HCXYCIDOBGBSGY-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 152.2, ALogP 0.66, HBA 3, HBD 2, PSA 47.28, QED 0.49
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1
InChIKey: FFFRXIWAOZKWPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.58, ALogP 4.26, HBA 6, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): CC(=O)C(=Nc1ccc(Cl)cc1Cl)NNc1cccc(Cl)c1
InChIKey: BDIBTQWWJZOREX-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 356.64, ALogP 4.88, HBA 3, HBD 2, PSA 53.49, QED 0.47
Compound (SMILES): O=C1CCCN1CCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: HHLINFBNTZXNGE-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 309.37, ALogP 2.49, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1
InChIKey: RKAUNVHUSYTLEU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 388.92, ALogP 1.17, HBA 5, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(ccc3ccccc32)o1
InChIKey: YUQYROVDQRCBPA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 2.95, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Cn1ncc2c(ON=C(N)c3ccc(C(C)(C)C)cc3)ncnc21
InChIKey: HZHKVMFXFWRDBO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.39, ALogP 2.36, HBA 6, HBD 1, PSA 91.21, QED 0.45
Compound (SMILES): O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NWCFGGGTZNZSRA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.81, ALogP 5.82, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: BYQQNBDKRJXLHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.65, ALogP 6.45, HBA 7, HBD 1, PSA 72.7, QED 0.2
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: KUHQGGOUSNQDRM-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.35, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CN(NC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1
InChIKey: BHWFXNIPQMTLOV-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 295.34, ALogP 1.96, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3ccoc3C)n2)cc1
InChIKey: XXNCMJCEPGDBFX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): Cl.N=c1[cH-][n+](-c2ccc(Cl)cc2)no1
InChIKey: XCJQMZJMEHPTEN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.61, ALogP 0.8, HBA 3, HBD 1, PSA 53.76, QED 0.54
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: XOWVLVHJQIUMGC-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 385.49, ALogP 3.94, HBA 7, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CC1(CCl)[N+]([O-])=C2CCCCC2=[N+]1[O-]
InChIKey: DAQVAKKJJHQIJG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 216.67, ALogP 1.43, HBA 2, HBD 0, PSA 52.14, QED 0.38
Compound (SMILES): CCN(C(S)=Nc1cccnc1)c1cccc2ccccc12
InChIKey: LHMWZUFAGBMTCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.42, ALogP 4.68, HBA 2, HBD 1, PSA 28.49, QED 0.43
Compound (SMILES): Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1C.Cl
InChIKey: UEWIQVJYGPCFMI-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 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCCOc1ccc2c(c1)C(=O)c1cc(O)ccc1-2
InChIKey: YNIZLADPUYQUNC-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 268.31, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: RDWZVFIIQHIFNP-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 337.28, ALogP 4.51, HBA 4, HBD 1, PSA 50.95, QED 0.71
Compound (SMILES): COC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIKey: GKNOEJHEOCUKOQ-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 345.47, ALogP 3.09, HBA 6, HBD 0, PSA 66.22, QED 0.62
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIKey: RMAVCEAOKKMEAX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.3, ALogP 3.56, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccccn1
InChIKey: UZQWTIKXUQVCOB-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 359.64, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: UKDRQUIXSUAECI-LLVKDONJSA-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 357.44, ALogP 2.53, HBA 8, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1
InChIKey: QIOGLIJYNJFTAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 335.36, ALogP 2.39, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1
InChIKey: HXRYBEIWEUJRFW-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN)oc3n2)cc1
InChIKey: YYLIKJRUDUVNBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.25, HBA 6, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccco1
InChIKey: FISZZIYIDXQPIF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.39, ALogP 4.27, HBA 6, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: IYDMCAIHPVAOCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 0, PSA 60.92, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12
InChIKey: QNVLTVPAHUDLMN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.51, ALogP 2.14, HBA 8, HBD 1, PSA 128.98, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCO
InChIKey: YEWDDWUABJHLIK-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 305.34, ALogP 0.86, HBA 8, HBD 2, PSA 102.16, QED 0.76
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: FEDXJSOMVFWDKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.64, ALogP 6.1, HBA 6, HBD 1, PSA 58.87, QED 0.3
Compound (SMILES): CC(=O)CC1(C)OC(N)=C(C#N)C1(C#N)C#N
InChIKey: BZYUZQMPIVNRAG-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 230.23, ALogP 0.48, HBA 6, HBD 1, PSA 123.69, QED 0.74
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2c1ccc1ccccc12
InChIKey: OPKQYOFSHKVQFK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 426.45, ALogP 2.86, HBA 7, HBD 1, PSA 105.92, QED 0.6
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21
InChIKey: HODHKPFRNOKKDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.28, ALogP 1.78, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1cccs1
InChIKey: WHBJPAFZZBHBBI-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 415.93, ALogP 5.28, HBA 7, HBD 0, PSA 60.92, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2
InChIKey: FMJNBXCSDIUYDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.5, ALogP 1.28, HBA 7, HBD 1, PSA 111.24, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
InChIKey: DDDUQQYRWNLBCN-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 267.29, ALogP 2.99, HBA 5, HBD 1, PSA 74.17, QED 0.74
Compound (SMILES): OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZKLYGKBLLBOTEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3601 nM (pChEMBL 5.443999767303467)
Descriptors: MW 403.44, ALogP 5.27, HBA 3, HBD 1, PSA 36.61, QED 0.63
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1
InChIKey: OZGDKMAFVLIRSB-AEFFLSMTSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 388.36, ALogP 2.07, HBA 6, HBD 1, PSA 91.73, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2)cc1
InChIKey: AUTHVWTYZHDMLG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccc(O)cc1
InChIKey: JSKXFVGQQSRPDX-NQDFZQDQSA-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 313.33, ALogP 3.78, HBA 5, HBD 1, PSA 70.75, QED 0.87
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: XFHAZCOVFGGWCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.87, ALogP 3.25, HBA 6, HBD 0, PSA 55.32, QED 0.46
Compound (SMILES): CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: HFVVPLHCJKTSKS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.51, ALogP 4.54, HBA 4, HBD 2, PSA 85.33, QED 0.81
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: SCPBBAIOEBILQW-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 488.5, ALogP 4.12, HBA 10, HBD 2, PSA 133.44, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QGZUAASEAKAKKV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.49, ALogP 3.99, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1
InChIKey: PENALIYHZDHUQQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.38, ALogP 3.25, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: GEGWPQITPIJSMI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.46, ALogP 1.55, HBA 7, HBD 2, PSA 106.86, QED 0.68
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(SC)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: DOMCPMYAFKEXJB-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.63, ALogP 5.66, HBA 7, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CVTQYKKWQJBSSM-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 497.4, ALogP 4.1, HBA 6, HBD 0, PSA 96.61, QED 0.47
Compound (SMILES): C=CCn1c(S)nnc1-c1sc2nc(C)cc(C)c2c1N
InChIKey: UTLYEIWEPBPKJE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.44, ALogP 3.23, HBA 7, HBD 2, PSA 69.62, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)n1
InChIKey: JSAIRHVHSYQFOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.39, ALogP 3.9, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)Nc3ccccc3)c(=O)oc2cc1O
InChIKey: AQDYDAMQHUEUAG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.43, ALogP 4.87, HBA 4, HBD 2, PSA 79.54, QED 0.46