lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3nccs3)ccc12
InChIKey: YZIMHCVKTQWEEE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.37, ALogP 2.96, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1
InChIKey: TVHXUYTWVFMSJI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.58, ALogP 4.34, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O
InChIKey: MOOQXTGFPMWZON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.89, ALogP 4.3, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(=O)oc12
InChIKey: RPDCVRGANPXWOL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.33, ALogP 2.68, HBA 5, HBD 2, PSA 105.84, QED 0.68
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(Cl)cc1)-c1ccccc1CC2
InChIKey: CSHMWWQNHDCIRA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.8, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2ccc(Br)o2)cc1
InChIKey: MXCPSRWEMZBKLR-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.19, ALogP 3.68, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: YAARSQMQXJKXBS-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 294.31, ALogP 3.03, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1
InChIKey: VCUPRQDEFIQQFH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.58, ALogP 3.56, HBA 6, HBD 1, PSA 92.26, QED 0.42
Compound (SMILES): CCOc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1
InChIKey: DKGBATRJSLQGRM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.84, ALogP 5.08, HBA 5, HBD 0, PSA 48.15, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: OFUSYHKQYUTAKZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 471.51, ALogP 3.58, HBA 6, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): COC(=O)c1c(N=C(S)NN2CCN(C)CC2)sc2c1CCC(C)C2
InChIKey: FPUGRWXWXIKFML-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 382.56, ALogP 2.33, HBA 6, HBD 2, PSA 57.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: BRNBWWSCBFSXDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.62, ALogP 4.75, HBA 5, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc4occ(C)c4cc23)cc1
InChIKey: WJCSSTWNVXULIP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.32, ALogP 4.52, HBA 4, HBD 0, PSA 52.58, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C
InChIKey: PZLLFLOXLKGFJM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 5.88, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nn1c(C)nc2ccccc2c1=O
InChIKey: JDFGBBCKNXWKMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.47, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1
InChIKey: RMWNLJAELRCTTO-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 305.4, ALogP 2.13, HBA 5, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1C
InChIKey: KNMSSXNFRRKRDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.54, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1c(Cl)cccc1Cl
InChIKey: UQVDPGRUAQZNHV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.29, ALogP 5.17, HBA 6, HBD 0, PSA 64.97, QED 0.54
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIKey: HGUWAIXVEMNODZ-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 376.39, ALogP 3.09, HBA 6, HBD 0, PSA 49.56, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(C3CCCCC3)no2)cc1OC
InChIKey: YQQBKMVXRKMALJ-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 288.35, ALogP 3.8, HBA 5, HBD 0, PSA 57.38, QED 0.86
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1
InChIKey: UYGIOKUGQWIFJU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.46, ALogP 4.86, HBA 5, HBD 2, PSA 92.18, QED 0.33
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12
InChIKey: TXBWIYLQVIQBKX-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 359.81, ALogP 3.64, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCCN3CCCCC3)cc2)cc1
InChIKey: QVTSGGJRYJDNTI-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 339.48, ALogP 4.91, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
InChIKey: IBEHYIFSXLGAMD-UKTHLTGXSA-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 301.39, ALogP 3.78, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl
InChIKey: CVZYBAOYASKAEB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.87, ALogP 6.01, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cl.Cn1nnnc1SCCNCc1ccccc1OCc1ccccc1Cl
InChIKey: FPYSOXGUYCSUJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.91, ALogP 3.32, HBA 7, HBD 1, PSA 64.86, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)cc1
InChIKey: ODTBRXGSPQDZDV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.29, ALogP 5.54, HBA 3, HBD 1, PSA 51.47, QED 0.59
Compound (SMILES): COc1ccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccc(C)o2)cc1
InChIKey: UFASUQJTYXSHCU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 513.64, ALogP 5.84, HBA 4, HBD 2, PSA 87.57, QED 0.29
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)CSc3nncn3C)SC2)cc1
InChIKey: KUYXDMNXQLYCLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.47, ALogP 1.84, HBA 8, HBD 1, PSA 84.53, QED 0.84
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1ncn(Cc3ccco3)c(=N)c1C2c1ccccc1
InChIKey: AQKUNUCDZWXFPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.47, ALogP 4.17, HBA 6, HBD 1, PSA 81.11, QED 0.71
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: YKWUSRJDCUMXOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.43, ALogP 1.81, HBA 9, HBD 1, PSA 100.39, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: VEBYMIRIMXPUGJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.87, ALogP 3.86, HBA 4, HBD 3, PSA 74.25, QED 0.56
Compound (SMILES): CCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: IHHNCNPLCMXCMH-UHFFFAOYSA-M
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 250.36, ALogP 4.47, HBA 0, HBD 0, PSA 3.88, QED 0.37
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2SCc2ccccc2F)s1)Nc1ccccc1F
InChIKey: KDWMGTTYCPTQCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.53, ALogP 6.42, HBA 5, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: GXTYOIYWTVGYKM-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 551.05, ALogP 3.91, HBA 8, HBD 2, PSA 130.88, QED 0.3
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1
InChIKey: IRNRZWVAXGRIEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.59, ALogP 5.13, HBA 5, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SN=C(SCc3ccccc3)N12
InChIKey: POKNPOQYLJFYGB-YERBQUFUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 2, PSA 89.11, QED 0.61
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@@H]1C
InChIKey: WBLGUPWFEQAHGH-KLJUFYNXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 487.59, ALogP 3.01, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIKey: ZIZXJEFWQPXWEJ-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 456.48, ALogP 0.83, HBA 8, HBD 0, PSA 130.75, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIKey: RRTOSGUNHAFDKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.37, ALogP 1.49, HBA 7, HBD 2, PSA 133.79, QED 0.61
Compound (SMILES): Cc1ccc2cc3c(N)[nH]nc3nc2c1
InChIKey: CCBBODGTIZUGKH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13060 nM (pChEMBL 4.883999824523926)
Descriptors: MW 198.23, ALogP 2, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: PUHIURZHTWPZRV-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 469.57, ALogP 3.26, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCc1ccco1
InChIKey: YWVGZLMIKLYUFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.41, ALogP 2.61, HBA 6, HBD 1, PSA 102.41, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc3c(c2)cc(C)n3C)c1
InChIKey: SKXJUTLQYXPXGT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 307.4, ALogP 4.12, HBA 2, HBD 2, PSA 46.06, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: SFMINTICPCWQBX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.33, ALogP 2.81, HBA 6, HBD 1, PSA 80.31, QED 0.91
Compound (SMILES): CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1
InChIKey: YKRYZXDXSNCAHH-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.83, ALogP 3.5, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)cc1
InChIKey: GGGYKZMLOKUQCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.48, ALogP 4.13, HBA 5, HBD 3, PSA 79.27, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
InChIKey: VBSPQBZIJFOWHE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 406.54, ALogP 5.1, HBA 6, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc(Br)cc2)o1
InChIKey: BJDAQLQUKDJIGB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIKey: BEVFTGQVINVJRD-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 353.42, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(N)n3)cc2)cc1
InChIKey: KPKQSZUHWVFZMN-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 355.42, ALogP 3.22, HBA 6, HBD 3, PSA 105.92, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: NVMAHBYMLFZVBU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 436.54, ALogP 3.15, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: JZEUZHHOGHRIQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.29, ALogP 2.54, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIKey: NZSHAVJSBHJRRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.73, ALogP 4.31, HBA 4, HBD 3, PSA 83.7, QED 0.22
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: ORQPIGKOFBXEBC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.36, ALogP 0.86, HBA 5, HBD 1, PSA 78.72, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: MCOUJDNUJIRDFQ-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 406.46, ALogP 2.18, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(C)c2ccccc12
InChIKey: IUFPWGGGLWBBGI-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.38, ALogP 2.83, HBA 5, HBD 4, PSA 102.75, QED 0.46
Compound (SMILES): CC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIKey: YYHDNPXQYKJEBP-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 362.5, ALogP 4.61, HBA 5, HBD 1, PSA 97.39, QED 0.79
Compound (SMILES): O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(Cl)s1
InChIKey: BPOCSYUQHOUARZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.06, ALogP 4.8, HBA 5, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccccn1
InChIKey: SBAPFYCAOJYFDI-XDHOZWIPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.42, ALogP 3.72, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)c1
InChIKey: LJCAZXUOSUOUCH-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 405.84, ALogP 5.38, HBA 4, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCCN23)CS1.Cl
InChIKey: RDNPIKSJMMZCPY-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 369.52, ALogP 4.15, HBA 5, HBD 0, PSA 35.91, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: CMTQNBFLWOSGAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.27, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCc1ccccc1Cl
InChIKey: KNBRAQWSXCMPBS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.78, ALogP 2.45, HBA 8, HBD 1, PSA 118.39, QED 0.3
Compound (SMILES): Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O
InChIKey: UQERWVCWWZALRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.33, ALogP 3.55, HBA 5, HBD 3, PSA 113.76, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: DOXLVZLKDVYMIC-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.49, ALogP 2.79, HBA 6, HBD 0, PSA 79.16, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: KQOJXFHOZKESCN-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 413.23, ALogP 0.85, HBA 8, HBD 1, PSA 122.39, QED 0.57
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1Cl
InChIKey: TYGAKDNIFDQMST-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.86, ALogP 4.58, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C(C)C)cc1
InChIKey: NQDWRAUSHJOYPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.57, ALogP 4.01, HBA 5, HBD 0, PSA 83.72, QED 0.69
Compound (SMILES): CCCc1cc2c(cc1NC(=O)c1ccccc1Cl)OCO2
InChIKey: PIGNSJJSBBKALJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.77, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cc3ccccc3oc2=O)n1
InChIKey: ADMSDLLUNMZJJE-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.48, ALogP 3.35, HBA 9, HBD 2, PSA 141.24, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CC(C)C
InChIKey: HLIRJSOFWLOXGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.47, ALogP 4.64, HBA 5, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O
InChIKey: LDVJZYDVIZUKQO-FMIVXFBMSA-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 309.28, ALogP 2.85, HBA 5, HBD 2, PSA 116.26, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)SC(Cc3ccccc3)C2=O)cc1
InChIKey: FREQJMOEDUGQIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.38, ALogP 3.81, HBA 3, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Oc1nc(CCl)nc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: KXALOVOFOCKYSD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.19, ALogP 4.46, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1
InChIKey: ZTZGHGIXEJYDBR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.58, ALogP 2.99, HBA 9, HBD 0, PSA 73.66, QED 0.3
Compound (SMILES): CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)N=C(S)N1
InChIKey: LEGCCBSEPHWKRY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.46, ALogP 3.91, HBA 5, HBD 4, PSA 74.08, QED 0.44
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)o1
InChIKey: OAQYSJSMALAEEV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.56, ALogP 3.38, HBA 8, HBD 1, PSA 101.04, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIKey: HOXSKSDFASYTOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.57, ALogP 2.78, HBA 7, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIKey: SGPQZLYYQVUELY-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 285.34, ALogP 3.37, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): CCN(CC)C1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1
InChIKey: IZAHLKFCTZZZKP-CYVLTUHYSA-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 349.43, ALogP 3.78, HBA 4, HBD 0, PSA 45.14, QED 0.77
Compound (SMILES): Oc1nc2ccccc2nc1-c1ccccc1
InChIKey: ZBBQSGVRBQKLLE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: NQEKJVOVWVYUPJ-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 355.39, ALogP 2.4, HBA 5, HBD 2, PSA 97.1, QED 0.64
Compound (SMILES): CC1N(O)C(c2ccc(Cl)cc2Cl)N(O)C1(C)C
InChIKey: QAFLQITYULGKSZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.18, ALogP 3.56, HBA 4, HBD 2, PSA 46.94, QED 0.83
Compound (SMILES): CC(OC(=O)c1cc(O)nc2ccccc12)c1ccccc1
InChIKey: ZKNFCEVODWRXOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.32, ALogP 3.86, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIKey: YXMUOGWHGVVYDE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.39, ALogP 3.04, HBA 5, HBD 3, PSA 121.57, QED 0.43
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3nsnc3c2)cc1
InChIKey: FXZNHTKAOTUVHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.41, ALogP 3.73, HBA 5, HBD 2, PSA 59.4, QED 0.44