lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HXLCZXHWLXUEBY-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.28, ALogP 4.05, HBA 4, HBD 0, PSA 54.45, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(CC)CC2)Cc2cccs2)cc1
InChIKey: UDFMQZYEQSHYMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.7, ALogP 4.15, HBA 6, HBD 1, PSA 48.05, QED 0.41
Compound (SMILES): O=C(Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21)NC1CCCC1
InChIKey: IHBFOUZRTQBFID-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 448.59, ALogP 3.77, HBA 5, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WEIOKHLIOSZENK-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 361.83, ALogP 2.57, HBA 7, HBD 0, PSA 65.3, QED 0.61
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIKey: JRQHJDMVYPZDRI-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 473.54, ALogP 3.5, HBA 10, HBD 3, PSA 123.7, QED 0.44
Compound (SMILES): CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: GGLMVIHIBPJDDO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.03, ALogP 4.34, HBA 6, HBD 3, PSA 95.47, QED 0.34
Compound (SMILES): Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1C3c1ccccc1
InChIKey: DQMIBJDNMXJXIA-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 375.43, ALogP 3.99, HBA 7, HBD 2, PSA 95.9, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1
InChIKey: LGIFHGBAMCQMJP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.55, ALogP 5.89, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: DZIALMJGWGUREU-OJJQZRKESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.49, ALogP 3.36, HBA 7, HBD 0, PSA 96.35, QED 0.25
Compound (SMILES): CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: XKSZUJVLXLFQJO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.45, ALogP 2.63, HBA 7, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)c1C
InChIKey: NTQQGKVQLCZFSI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.55, ALogP 2.39, HBA 8, HBD 2, PSA 112.17, QED 0.47
Compound (SMILES): CC1(C)C(=O)OC(c2cccs2)C2(CCCCC2)C1=O
InChIKey: VNSWWVDURHMVMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.4, ALogP 3.89, HBA 4, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OOISZMUONVEBLA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.56, ALogP 3.96, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChIKey: KGZUHYIHYBDNLC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.4, ALogP 3.1, HBA 5, HBD 2, PSA 93.28, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O
InChIKey: LBMVWKKTMWODMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.33, ALogP 2.7, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): COc1ccc(-n2nccc2-c2nn(-c3cccc(OC)c3)c(=O)n(C)c2=O)cc1
InChIKey: VKVXJKITBQOEJA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.41, ALogP 1.8, HBA 9, HBD 0, PSA 93.17, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2)cc(OC)c1
InChIKey: IZUPVBJGUXDAGU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.32, ALogP 2.89, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC
InChIKey: CGUMHEXMMYNLKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.55, ALogP 4.4, HBA 9, HBD 1, PSA 91.41, QED 0.37
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)o1
InChIKey: JXEKUPLJODCRGI-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 291.28, ALogP 2.83, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)O)=C(C#N)C1c1ccco1
InChIKey: BSVGRWQJZLARDX-SSZFMOIBSA-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 348.38, ALogP 3.2, HBA 7, HBD 2, PSA 116.05, QED 0.76
Compound (SMILES): CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIKey: JWUACHIPJWCTHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.83, ALogP 4.63, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cccc(Cl)c2Cl)c1
InChIKey: KJGFWZJWDOUVJU-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 439.3, ALogP 3.64, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\NNC(=O)c2ccncc2)C1=O
InChIKey: HTSFIKNZASOAMC-CSKARUKUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.29, ALogP -0.54, HBA 6, HBD 3, PSA 120.5, QED 0.29
Compound (SMILES): CCOc1ccc(C(C)(N)C(=O)O)cc1
InChIKey: KDMLGZZVBSGVPE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 209.25, ALogP 1.34, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): Oc1nc(S)nnc1Cc1ccccc1
InChIKey: FVLMRSJALFJPOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.27, ALogP 1.46, HBA 5, HBD 2, PSA 58.9, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: FHNOQNOHPRYWQX-RMKNXTFCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.38, ALogP 2, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): Nc1nc2ccc(C(=O)NC3CCCCC3)cc2s1
InChIKey: RCUPCRRATJFKTJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.38, ALogP 2.94, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: UOFHLAGBKBBFMM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 315.4, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Cc1nc(N)nc(SCc2ccc([N+](=O)[O-])cc2)c1N
InChIKey: IYYMFIHFKBMOHK-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 291.34, ALogP 2.15, HBA 7, HBD 2, PSA 120.96, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: JHMUGNOCEPLDSC-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 350.33, ALogP 4.31, HBA 5, HBD 1, PSA 102.45, QED 0.42
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: LJDHTCKGKNAOGJ-FOWTUZBSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.49, ALogP 3.61, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c21
InChIKey: GLTUVBDNNAOPQF-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.45, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1
InChIKey: PIDUQWNQORYOIR-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 397.81, ALogP 4.39, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): Clc1ccc(-c2nnnn2-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: YXHPXFQFVVHCME-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 360.03, ALogP 4.94, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Cl
InChIKey: PQNWTISXSBUROJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.88, ALogP 3.77, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1cccc(C)c1OCCCCCNCCO
InChIKey: PZEFPTMJEOEFSI-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 251.37, ALogP 2.43, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: WVCVZUPWTBQQKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.28, ALogP 3.38, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccccc1C1NC(c2ccccc2C)C([N+](=O)[O-])C(C)(C)C1[N+](=O)[O-]
InChIKey: BYFACTYMSQYNAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.45, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: ALIGMCLBODTFRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.36, ALogP 3.57, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: HDVCYGFIRPUSDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.54, ALogP 1.23, HBA 10, HBD 1, PSA 109.78, QED 0.48
Compound (SMILES): Cc1cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2c(N)n1
InChIKey: ONMABODEWFYESP-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 383.48, ALogP 1.46, HBA 8, HBD 1, PSA 92.65, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
InChIKey: LZSXHSUAHXJGMD-OUKQBFOZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 5.2, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MZHCSQIGVIPNKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.57, ALogP 3.08, HBA 5, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(Cl)nc1
InChIKey: FOOHVYPYYBWNQL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.83, ALogP 3.62, HBA 5, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)c1
InChIKey: FUWWUGSWWBLLEW-YVLHZVERSA-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 383.47, ALogP 3.63, HBA 5, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)nc1
InChIKey: WVNFNWLEDGDRRB-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 405.5, ALogP 4.9, HBA 4, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1Cc1ccccc1
InChIKey: PTRDPDAHPUDGQR-CPNJWEJPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.38, ALogP 3.71, HBA 3, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C
InChIKey: PQXPYUPMDJBLMC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.3, ALogP 3.77, HBA 6, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccnc2)nc1N
InChIKey: IHXZLFVZXDEAEP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.21, ALogP 4.03, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1ccc(Br)cc1)Nc1ccccc12
InChIKey: MTSKAOKUDRLMGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: YYORRJITCJDTKB-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 246.27, ALogP 1.39, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIKey: YOWLCFYLPASUQE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1ccc(OCCCn2c(=O)sc3ccccc32)cc1
InChIKey: KTYNPDOZYJXRTL-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 299.4, ALogP 3.84, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC(F)F)cc3)C2=O)cc1
InChIKey: CFHITMNSFPTLNN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 511.48, ALogP 3.74, HBA 6, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: UWGRSYSEKCDLNK-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 342.42, ALogP 4.85, HBA 4, HBD 0, PSA 45.79, QED 0.5
Compound (SMILES): Cc1c(NC(=O)COC(=O)C(c2ccc(Cl)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PBYVQMPIUAYQKL-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 455.94, ALogP 4.06, HBA 6, HBD 1, PSA 82.33, QED 0.54
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)c(OC)c1
InChIKey: JSPRIJVFKXQTMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.51, ALogP 3.53, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): CC(C)CNC(=O)c1cccc(C(=O)NCC(C)C)c1
InChIKey: MEQFJPJEIKNDHL-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 276.38, ALogP 2.46, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): OC(CSc1c(Cl)cccc1Cl)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: YYILJCASTDQTHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.36, ALogP 4.41, HBA 4, HBD 1, PSA 26.71, QED 0.71
Compound (SMILES): Clc1ncc(CSc2ccccc2)s1
InChIKey: HLBCBFMFCQTTPV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.77, ALogP 4.09, HBA 3, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): Nc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br
InChIKey: GJBNQONAXIDUNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.13, ALogP 1.49, HBA 5, HBD 2, PSA 84.43, QED 0.49
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FGYXNWMTULXIRN-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 472.57, ALogP 1.41, HBA 10, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc2c(c1)CCC2
InChIKey: NSQMEKPICKFYSS-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.35, ALogP 2.02, HBA 4, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccn1
InChIKey: RZLFPIFZSOGVCH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)OC12CCCCC2
InChIKey: XMODIJBMDUWZSG-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 259.31, ALogP 2.28, HBA 4, HBD 0, PSA 54.79, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: NSFPFWCTTVQBAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.57, ALogP 4.2, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)NN3CCN(C)CC3)o2)cc1
InChIKey: ARHKIKCWHXLUBS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.45, ALogP 2.87, HBA 5, HBD 1, PSA 57.95, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)n1
InChIKey: QBJGPSUBFYSVCP-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 422.46, ALogP 3.17, HBA 9, HBD 1, PSA 107.21, QED 0.44
Compound (SMILES): Cc1nc(SCc2ccc(C(=O)O)cc2)nc2c1CCCC2
InChIKey: ZZBXCIDXFRKKDM-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 = 3294 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.41, ALogP 3.65, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: INGPGMNGYHDWKP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.5, ALogP 1.85, HBA 8, HBD 0, PSA 97.36, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: NMEUISSPDVDMBJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 3832 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.34, ALogP 3.2, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YFHMEHGGLJWWGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1
InChIKey: PMUFZQFGXVQWPX-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 409.9, ALogP 5.35, HBA 6, HBD 0, PSA 60.92, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: QGVRXCFBKLRUDU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 2.72, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CSc1cccc(NC(S)=NN(C)C)c1
InChIKey: JSKOILIRFYTSGV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.38, ALogP 2.58, HBA 3, HBD 2, PSA 27.63, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1.[Cl-]
InChIKey: USBOYZAEMQKGOO-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 413.39, ALogP 5.74, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1
InChIKey: GWARILNLMAZHMZ-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 419.96, ALogP 5.12, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccco1
InChIKey: GVBRIVXINDONBP-SOFGYWHQSA-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 381.26, ALogP 4.48, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: JDGFSBXMSNOFJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.21, ALogP 5.81, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CCOc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: ZMTCZJOHCRHWEN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.33, ALogP 3.16, HBA 6, HBD 1, PSA 85.97, QED 0.69
Compound (SMILES): Cc1cc(O)nc(SCc2cccc(Br)c2)n1
InChIKey: FSGZDKXYEMCSOQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 311.2, ALogP 3.55, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIKey: TYKMHYMNYAVQKP-XQNSMLJCSA-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 418.5, ALogP 5.07, HBA 4, HBD 1, PSA 70.71, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCCC3)c(C)o2)cc1
InChIKey: INABJUVMYHYIDX-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 362.45, ALogP 2.53, HBA 5, HBD 0, PSA 78.63, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1
InChIKey: SPHPJUVESOWRIY-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 447.54, ALogP 3.56, HBA 4, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C)c1
InChIKey: RQTQDKBPEQFMOJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.53, ALogP 4.73, HBA 4, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cn1cc(CN2CCCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1
InChIKey: ACEBDVMGZIEHJD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.53, ALogP 4.42, HBA 4, HBD 2, PSA 65.95, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIKey: LBCLZVSOCABZQO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 478.6, ALogP 2.44, HBA 6, HBD 2, PSA 125.01, QED 0.66
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F
InChIKey: XNQRDTCMTZHLJL-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 382.34, ALogP 3.53, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12
InChIKey: IOHBDARTKISNEN-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 495.1, ALogP 4.47, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): Cc1csc(NC(=O)c2ccoc2C)n1
InChIKey: OGQPXXQSTQREPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.27, ALogP 2.61, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21
InChIKey: KOILERLDQNKZTC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.38, ALogP 1.2, HBA 7, HBD 1, PSA 86.22, QED 0.55