lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2ccccc2c1Br
InChIKey: BKLVMZQTBJAKRV-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 322.2, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Oc1ncnc2scc(-c3ccsc3)c12
InChIKey: DUKSWLVZNWKJAU-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 234.31, ALogP 3.13, HBA 5, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FDJSAFRGLIMMIE-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 498.41, ALogP 4.31, HBA 6, HBD 3, PSA 130.44, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1nccs1
InChIKey: ZKCTVUIHLQBAJW-ZZXKWVIFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.74, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
InChIKey: PUPBYWMMENCATA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.4, ALogP 4.1, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Cc1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccco2)cc1
InChIKey: DQOPKSQYRRUWBG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 320.37, ALogP 5.08, HBA 3, HBD 0, PSA 28.74, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: BAWRCDINGFRQGO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.95, ALogP 2.68, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: ZENLPJZFOKRYOQ-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 385.42, ALogP 2, HBA 7, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)NC1CC1
InChIKey: KHNSTLWEHCTSHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)C1CCCCC1
InChIKey: CLBGIRWPLZTYTD-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 364.51, ALogP 3.31, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccsc1
InChIKey: RJGKMSIQAPIBBF-WUXMJOGZSA-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 377.22, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: GWDHXXKYPGMILC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.43, ALogP 4.25, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)cc1
InChIKey: NIAORXUNESQSAN-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 362.26, ALogP 4.14, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cl.c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: AGIBBPMEVMTBIY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.37, ALogP 3.21, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1
InChIKey: MIEJFZAQVLWYJH-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 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1F
InChIKey: PWKHNTRDACMFGA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.55, ALogP 5.26, HBA 6, HBD 0, PSA 76.04, QED 0.28
Compound (SMILES): CCCCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KEXFCVDBINFJGS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 1.09, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: FHTMZNVXGSGVOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 3.44, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl
InChIKey: AKVGDCSDHQWUBP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 24 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.29, ALogP 3.82, HBA 6, HBD 1, PSA 71.75, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2OC)cc1
InChIKey: DZVRRSULYRHJBB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1
InChIKey: BURWBYBJXHFOQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.31, ALogP 4.17, HBA 5, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): Cc1ccc([C@@H]2C3COCC=C3C(C#N)=C(N)C2(C#N)C#N)o1
InChIKey: DAPRRNFLTZRANJ-WUJWULDRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 2.03, HBA 6, HBD 1, PSA 119.76, QED 0.85
Compound (SMILES): CC(NC(=O)CN1CCCC1)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: FAMZESDZYDTCRV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2nccs2)cc1
InChIKey: XXHYVCJVOSWFIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.42, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1
InChIKey: WFIAPJJEGLJNHE-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 337.37, ALogP 1.52, HBA 9, HBD 0, PSA 91.38, QED 0.52
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1csc2c1CCCC2
InChIKey: LBJRXNDBKPLOGZ-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.48, ALogP 2.8, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: YECYAUDYCWFTQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.39, ALogP 4.22, HBA 6, HBD 2, PSA 68.02, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: HZOXIFJYTCXYET-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.3, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1
InChIKey: WDHXJJDMPBYSPB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.58, ALogP 3.51, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC12
InChIKey: IYVFCMDIFLDALO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.4, ALogP 1.39, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: OVQYKMPGGSKZPK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 394.5, ALogP 5.43, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1
InChIKey: YWFYZVSYSGCWRK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.4, ALogP 1.53, HBA 7, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): COc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: NRJLSHZZYRBGGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.38, ALogP 2.78, HBA 4, HBD 1, PSA 37.72, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIKey: CQZCNHVQQDRZCO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.41, ALogP 6.42, HBA 4, HBD 2, PSA 81.42, QED 0.41
Compound (SMILES): Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: YFMDICSBNKOPAE-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 224.72, ALogP 3.85, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCCc1cc(O)nc(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
InChIKey: UCUSKZJEPGFMAZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.38, ALogP 3.21, HBA 7, HBD 2, PSA 117.83, QED 0.3
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccncc1
InChIKey: OLDWWFJZRSOFQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.33, ALogP 2.28, HBA 5, HBD 1, PSA 43.6, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCSC(C)(C)C)cc1
InChIKey: OZXMJWOLOGXWAG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 251.39, ALogP 3.26, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZTXIWVMQGMPRCY-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 481.55, ALogP 4.08, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1
InChIKey: PNBLNMPRXOZVLN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 2.18, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIKey: CZKXTCGYXUGIEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.98, ALogP 2.69, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCC(C)C)noc1-2
InChIKey: IMPJKZKJSIISAI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.36, ALogP 2.83, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)c1
InChIKey: TUAREQMJESWARL-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.87, ALogP 4.17, HBA 8, HBD 1, PSA 105.72, QED 0.49
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1
InChIKey: KHOQMUDZNVBMAR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 1.91, HBA 6, HBD 0, PSA 87, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21
InChIKey: JVWIAEWOATZGMQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.37, ALogP 2.35, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C
InChIKey: PSQNPYPBMKCFHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.56, ALogP 3.04, HBA 9, HBD 0, PSA 91.36, QED 0.4
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: OOQHCHRXDFMUNN-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 444.39, ALogP 5.13, HBA 5, HBD 0, PSA 63.64, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C3OC3(C)CCC=C(C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-YKQCJFHZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1C
InChIKey: UZTGKQOXEBMFBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.33, ALogP 2.55, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UZSOIZZSGQKUTA-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1
InChIKey: IUIHYYSAVUBPQO-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 258.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CC1C(=NO)C(C)C(c2ccc(N(C)C)cc2)NC1c1ccc(N(C)C)cc1
InChIKey: WJGIEDHMNLLFDO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 4.31, HBA 5, HBD 2, PSA 51.1, QED 0.61
Compound (SMILES): CN(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: ZDYZHECSPYIYSS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.43, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): CCOC(=O)C(CCCOc1cccc(OC)c1)C(=O)OCC
InChIKey: NNASCQDGQQFNKQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.37, ALogP 2.6, HBA 6, HBD 0, PSA 71.06, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1
InChIKey: WQGRGOZBEDXSRU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  81622 nM (pChEMBL 4.0879998207092285)
Descriptors: MW 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: FADYQKSIESMOII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human AR AF2 site expressed in human LNCap cells coexpressing eGFP -ARR2PB assessed as inhibition of transcriptional activity
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 262.31, ALogP 4.08, HBA 3, HBD 3, PSA 44.29, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: QYCUILLXNAQUEH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 4.52, HBA 4, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ZOPBGPPQQAYOIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.57, ALogP 2.82, HBA 6, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: WZNMBLWDIBCZNV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CCOC(=O)Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIKey: ASZBWJQBOKYYNH-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 4534 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.25, ALogP 2.97, HBA 6, HBD 1, PSA 87.21, QED 0.54
Compound (SMILES): Cc1ccc(N=Nc2cc(C)ccc2N)cc1
InChIKey: BBVUAJTZGSWJDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): COc1ccccc1C1Nc2c(sc3nc(C)cc(C)c23)C(=O)N1c1ccccc1
InChIKey: MWBYXTBAQSVAOZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.52, ALogP 5.69, HBA 5, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: BYLKWMPIZGRAOD-VGOFMYFVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.28, ALogP 5.19, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: JWBMNROGQMNFPZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 1.92, HBA 7, HBD 0, PSA 71.05, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCN1CCOCC1
InChIKey: XSVIMOCBYACATA-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 387.44, ALogP 1.94, HBA 8, HBD 1, PSA 89.99, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12
InChIKey: XJZIQNNJZWPUOX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.21, ALogP 4.03, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)s1
InChIKey: CFWUDFCCWDVQIN-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 285.33, ALogP 2.98, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cc2ncn(CCOc3ccccc3)c2cc1C
InChIKey: YGWKWAAOMKWUQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: JJTHSVZFHVDTNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.3, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1cc2n(n1)C(c1ccccc1)Nc1ccccc1-2
InChIKey: UOPUWDHABWQXES-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 261.33, ALogP 3.83, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3
InChIKey: CUVDDEYCMGFIJT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.82, ALogP 2.21, HBA 5, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: BSVBMDIMYKSWBY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.43, ALogP 4.07, HBA 5, HBD 2, PSA 88.52, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HFOBXGSLYCFVGF-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 367.26, ALogP 4.58, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCC1
InChIKey: AZNDQFIGRPVMIG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.47, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIKey: OIQCEASQWFIMFS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(C)cs4)n3C)oc12
InChIKey: GCESGUWIWFMCDB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP 3.73, HBA 9, HBD 1, PSA 95.07, QED 0.48
Compound (SMILES): O=C(Nc1cccs1)Nc1ccc(Br)cc1F
InChIKey: VXHCBMYDGSQTFB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.17, ALogP 4.29, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: HWIPLDJDWAKQMD-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 365.39, ALogP 2.18, HBA 7, HBD 2, PSA 108.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: OFVPMKZSPQQCQY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN(C)c1ncc(/C=C2/C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1
InChIKey: QUXXIHWEMONHOM-JYRVWZFOSA-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 359.46, ALogP 1.5, HBA 6, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1
InChIKey: NOMDKXVYHQXDAF-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 398.33, ALogP 5.78, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: XTCUFGCLKNMWGI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.43, ALogP 3.38, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: HJHTUVLNBHRHEL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 547.59, ALogP 4.55, HBA 8, HBD 2, PSA 126.76, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCc4ccccc4C3)noc1-2
InChIKey: QPHVUSKQHSURAX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.41, ALogP 3.65, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C
InChIKey: NRUKFGNBWUGWDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1
InChIKey: DWUSGPIVURZHPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.45, ALogP 3.49, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1F
InChIKey: GDKWCAREGHLWPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.91, ALogP 5.27, HBA 7, HBD 0, PSA 70.15, QED 0.25
Compound (SMILES): O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIKey: WKFKCGKWWICLCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.54, ALogP 3.23, HBA 7, HBD 0, PSA 60.38, QED 0.6
Compound (SMILES): CN1C=CC=C/C1=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIKey: SOEBRWNWZYYKDJ-BUHFOSPRSA-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 314.44, ALogP 3.27, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: CHFSDAGTHMHVOI-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 383.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): c1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1
InChIKey: XAIZFLSDVFNJCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 5.22, HBA 5, HBD 0, PSA 44.24, QED 0.3
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: VIUDPZBXTYZPHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.46, ALogP 3.2, HBA 7, HBD 0, PSA 88.34, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: KFWOEKJSWZENOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.41, ALogP 3.01, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: ZUJRILFEGPWBCR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: KVDIQMYFXIVDDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 3.22, HBA 6, HBD 1, PSA 94.84, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1
InChIKey: VBEZDYVOOWBVLM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 2.81, HBA 6, HBD 1, PSA 83.22, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: XDNYJBFMZAMPSW-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 3.64, HBA 2, HBD 1, PSA 46.17, QED 0.8