lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1
InChIKey: JBXHPPDRGUDHGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.41, HBA 6, HBD 1, PSA 86.94, QED 0.73
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@H]1O
InChIKey: GYWXTRVEUURNEW-WSUJANCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(O)nc12
InChIKey: DZOGFCPFTIZXOT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): CC(C)CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JGFASDSGKBMRCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.26, ALogP 2.1, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccccc3)nc21
InChIKey: LWRZQIJWZOEXKI-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 427.46, ALogP 3.78, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: NNFDMVIMJVYHHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.49, ALogP 3.29, HBA 5, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): COCCNc1c(-c2cc3ccc(C)c(C)c3nc2O)nc2ccccn12
InChIKey: CGQMLXPJSVSKOK-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.43, ALogP 3.93, HBA 6, HBD 2, PSA 71.68, QED 0.53
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: IFKYFMJMLNTCEQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2
InChIKey: TVCJJESLKFUKOR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.39, ALogP 3.68, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCC1
InChIKey: PMSOMNNQJZCLEV-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 326.36, ALogP 1.73, HBA 7, HBD 2, PSA 111.86, QED 0.75
Compound (SMILES): COCC/N=C1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(CC(=O)OC)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]3C
InChIKey: KMLSRRLSCOWAJX-QLYZLFPESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 704.69, ALogP 0.14, HBA 13, HBD 0, PSA 195.56, QED 0.15
Compound (SMILES): C#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1
InChIKey: SYZUQSPEEKTLNH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 23897 nM (pChEMBL 4.619999885559082)
Descriptors: MW 376.5, ALogP 1.98, HBA 4, HBD 2, PSA 46.94, QED 0.59
Compound (SMILES): O=c1[nH]n(-c2ccc(Cl)cc2)c(=O)c(Cl)c1Cl
InChIKey: HRNPMZKKFCNRJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.52, ALogP 2.49, HBA 3, HBD 1, PSA 54.86, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)c2cnccn2)s1
InChIKey: QUYCJOXEKRKLRF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.27, ALogP 1.14, HBA 6, HBD 1, PSA 80.66, QED 0.86
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1
InChIKey: CJOQYRXJPFRDDA-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 404.42, ALogP 3.95, HBA 7, HBD 1, PSA 115.55, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1
InChIKey: FZNXBYJDVXYNJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.37, ALogP 2.8, HBA 4, HBD 1, PSA 69.97, QED 0.88
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nccnc2c1)C(C)C
InChIKey: BDYKNVRHMRWMMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.35, ALogP 3.28, HBA 3, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1
InChIKey: VILXIJPVPYAJIN-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 352.46, ALogP 3.87, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: RWBWLJJOVGDERZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.97, ALogP 4.76, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1
InChIKey: DXEUDVPRLPSOIN-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 356.34, ALogP 2.89, HBA 8, HBD 1, PSA 128.98, QED 0.51
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: BNUZPBVFEWDFDK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 495.66, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): CCN(c1cccc(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HGAZVQWDLSGUKZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.49, ALogP 4.85, HBA 7, HBD 1, PSA 103.17, QED 0.38
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1
InChIKey: SUFOPRMZJLNZFJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.57, ALogP 3.82, HBA 8, HBD 1, PSA 123.86, QED 0.43
Compound (SMILES): CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1
InChIKey: CCUGFXABKVOWQL-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 342.41, ALogP 3.35, HBA 6, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): CC1CN=C(NCc2ccccc2)S1
InChIKey: TUSOLQRZIXORLP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 206.31, ALogP 2.27, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1CN(CCc1ccccc1)Cc1ccccc1
InChIKey: XVGWGAPLNZWNGN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCO2
InChIKey: RLZFUGVEEJGLAF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.36, ALogP 1.49, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2)cc1
InChIKey: MPBJQFNAFFDUCU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 472.57, ALogP 4.52, HBA 6, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: VKOORRUUKPENHX-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39837 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.44, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: MKIKWCVTTNYSRM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: FKKWWTVAPKYUKB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.52, ALogP 3.07, HBA 7, HBD 2, PSA 120.83, QED 0.59
Compound (SMILES): CC/C(NNC(=O)c1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: PWUYLEWOTRTGAR-WUKNDPDISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.42, ALogP 1.86, HBA 5, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc(SCc3ccncc3)c2C#N)cc(OC)c1OC
InChIKey: KUCLIJFLARCHBQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.49, ALogP 3.79, HBA 9, HBD 1, PSA 127.07, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIKey: QSXBNJLMLRJUSI-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 320.32, ALogP 2.21, HBA 5, HBD 0, PSA 81.27, QED 0.62
Compound (SMILES): Cc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: WGLAIGWPGUCUNX-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 424.55, ALogP 3.79, HBA 7, HBD 2, PSA 94.48, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3nc(CCCn4ccnc4-c4ccccc4)nnc3c2c1
InChIKey: UNMQBJJHYLHFIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.44, ALogP 4.31, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YLZSJBGBKOINMC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 354.45, ALogP 1.16, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1
InChIKey: JEFNGIWYLXETLU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.54, ALogP 4.32, HBA 5, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccccc1C
InChIKey: UXPFPXUTVHGZMU-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 491.55, ALogP 5.39, HBA 6, HBD 2, PSA 106.6, QED 0.37
Compound (SMILES): Clc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1
InChIKey: GFCLNQMRKBDWHH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11363 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.81, ALogP 4.3, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc2nccc(-c3ccccc3)n2n1
InChIKey: UCGCUMYEUDKRMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.33, ALogP 2.59, HBA 6, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YWQSPLFCNNNROP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.27, ALogP 2.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1)C(C)C
InChIKey: IRVNONKFJGGSCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.6, ALogP 5.37, HBA 6, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: NMGKRCLVSYGIQL-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 352.42, ALogP 4.02, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: XNDGGBFLMXBWGY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.59, ALogP 2.53, HBA 11, HBD 1, PSA 127.03, QED 0.23
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)s2)cc1
InChIKey: SWDSJGUAKYUMRG-DEDYPNTBSA-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 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.61, ALogP 5.26, HBA 8, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): CCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O
InChIKey: DSLJNEXJIOPEGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 464.52, ALogP 3.69, HBA 6, HBD 0, PSA 93.22, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: FLISPZKWFXOOAI-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 301.33, ALogP 3.1, HBA 5, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIKey: FXBISMLJWSAZKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(CNc2ncncc2-c2c(C)noc2C)c(OC)c1
InChIKey: BCBXEOYLBJJSRR-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 340.38, ALogP 3.38, HBA 7, HBD 1, PSA 82.3, QED 0.74
Compound (SMILES): CCOCc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: OWDPQAYRQRHBNU-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 323.44, ALogP 2.95, HBA 6, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: JSMIVPHTYGQDHI-DHZHZOJOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.33, ALogP 4.07, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)Cn1c(S)nnc1Cc1ccccc1
InChIKey: YHRSLOHHPAQMRY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.37, ALogP 2.81, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(OC)c1
InChIKey: WMRZCRRGWQURAJ-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 415.45, ALogP 4.65, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: OVICOFTXTQNVEN-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.44, ALogP 2.32, HBA 7, HBD 1, PSA 90.64, QED 0.73
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: TXLPUBSTTXHQRR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.94, ALogP 2.43, HBA 5, HBD 1, PSA 74.65, QED 0.64
Compound (SMILES): CC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: RNEKLAKLZAYZOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.46, ALogP 3.96, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIKey: NYCMAIRZZXUNCT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.42, ALogP 3.87, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): O=S(=O)(NCC(O)COCc1ccco1)c1cccs1
InChIKey: JGYNBZUWTGQZNY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.39, ALogP 1.2, HBA 6, HBD 2, PSA 88.77, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1
InChIKey: IZWHYEMNPSFPAC-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 454.55, ALogP 2.77, HBA 6, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: COXVTLYNGOIATD-YKSAKOAQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CC(N=C(S)NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: UQGWXTAWOZSDBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.52, ALogP 4.81, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2
InChIKey: MAOPIIGFJUIBSL-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 249.32, ALogP 3.08, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): O=c1cc(CO)oc(C(Nc2cccc([N+](=O)[O-])c2)c2ccccn2)c1O
InChIKey: NZSJKINXKPRJRY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.33, ALogP 2.34, HBA 8, HBD 3, PSA 138.73, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1
InChIKey: LUQFVPQHEAJURV-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 269.3, ALogP 3.19, HBA 5, HBD 1, PSA 71.08, QED 0.9
Compound (SMILES): Cc1cccnc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: FFHAWTDFEPKOFQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: AFHBLMPRYKUCQB-VHEBQXMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 4.99, HBA 6, HBD 1, PSA 73.85, QED 0.35
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1O
InChIKey: KRVBOHJNAFQFPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VYMOXHRGVXEVOZ-FMIVXFBMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.31, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cl.Clc1c(OCCCn2ccnc2)ccc2ccccc12
InChIKey: ILTMASYAXPTCHC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.76, ALogP 4.16, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CC(C)(C)Nc1nc(SCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: JXAPBIBCKQFNSI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 3.21, HBA 7, HBD 1, PSA 63.17, QED 0.82
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: FJHXMUPPFAZFRJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.32, ALogP 3.3, HBA 6, HBD 1, PSA 103.06, QED 0.58
Compound (SMILES): O=C(O)C1CSC2c3ccccc3C(=O)N12
InChIKey: IXPPKDOOVXQPGI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 235.26, ALogP 1.34, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cl.O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccnc1
InChIKey: IPZYGCDLJFEYQN-CALJPSDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.37, ALogP 4.56, HBA 3, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: QMTDKVJOBKJVSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.77, ALogP 3.18, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: HGBFBWJKJFZPAP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.86, ALogP 4.98, HBA 8, HBD 1, PSA 124.05, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIKey: OTQOUYWUQIJRDI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 80756 nM (pChEMBL 4.090000152587891)
Descriptors: MW 400.45, ALogP 4.15, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC
InChIKey: RWDHRVAVLHTCSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.37, ALogP 2.53, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): COC(=O)C1=C(NC(=O)c2cccs2)CCS1
InChIKey: ZGMGNUZNELWDMC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.35, ALogP 2, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)cc1
InChIKey: UGFHHENGCZARFK-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 402.5, ALogP 3.74, HBA 5, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: LBQRDZHZLQWXOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.32, ALogP 1.97, HBA 9, HBD 1, PSA 146.94, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)o1
InChIKey: TWEONBLONCCVLM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.11, ALogP 2.75, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Fc1ccccc1OCCSc1[nH]cnc2ncnc1-2
InChIKey: BRCQTXJCGQGNDZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 2.61, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2
InChIKey: VKJQSKYBNZRRAY-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 424.51, ALogP 3.96, HBA 8, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): Cc1c(C(=O)OC2CCCC2C)[nH]c2c1C(=O)CCC2
InChIKey: BEVGCABHIVXCEU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 275.35, ALogP 3.19, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1
InChIKey: HKZAFQKVOFLODY-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.48, ALogP 4.58, HBA 9, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: AHRZCKBBODFMPF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.27, ALogP 2.13, HBA 6, HBD 2, PSA 139.63, QED 0.65
Compound (SMILES): COc1cc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)ccc1OCc1ccccc1
InChIKey: ZKQFSSGFXLHRKD-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 487.58, ALogP 5.08, HBA 7, HBD 0, PSA 78.94, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ncccn2)CC1
InChIKey: RPGBHWCRKFDDMS-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 322.41, ALogP 2.82, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3cccc4ccccc34)n2)n1
InChIKey: FCPMPYBZJDPQTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.37, ALogP 3.78, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: HCIRUFZBKBFVBR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.76, ALogP 2.75, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)COc2ccccc2C(N)=O)c1
InChIKey: KGXWVMJBHDGEBN-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 300.31, ALogP 1.81, HBA 4, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1
InChIKey: HHZNWFMAOMBCMP-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 289.33, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIKey: WYRKBWWCGRVROM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 3.63, HBA 5, HBD 1, PSA 92.51, QED 0.67