lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1C(=O)CCC(C(=O)O)C1c1ccccc1
InChIKey: KHXCQUSPYYEVLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.35, ALogP 2.85, HBA 2, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIKey: IBVSZQNLCUIJMM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.57, ALogP 4.85, HBA 6, HBD 0, PSA 89.46, QED 0.28
Compound (SMILES): Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)sc21
InChIKey: XNRVXBGWLQOKSD-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 438.5, ALogP 4.54, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIKey: HSYXNSUUVTWJTP-MDWZMJQESA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.32, ALogP 2.8, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): COC(=O)C(NNc1ccccc1C)(NC(=O)c1ccc(F)cc1)C(F)(F)F
InChIKey: XNAKXECUCKEXNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.34, ALogP 2.91, HBA 5, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): CCOc1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)c1
InChIKey: QDFJOYMFUPOQPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.36, ALogP 4.51, HBA 7, HBD 1, PSA 78.27, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2Cl)s1
InChIKey: DSSHPSCHLLVRLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.37, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: RWZROUGAIMYXDL-GDNBJRDFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.41, ALogP 5.02, HBA 6, HBD 2, PSA 124.42, QED 0.44
Compound (SMILES): COc1ccc2oc(C(F)(F)C(F)(F)F)cc(=O)c2c1
InChIKey: PVPNXWVABJLOLO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.18, ALogP 3.46, HBA 3, HBD 0, PSA 39.44, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCCCC2)cc1
InChIKey: UQPOIOGRAUSTEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.34, ALogP 2.88, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3cc(Br)ccc3O)C2)cc1OC
InChIKey: BSJXPJCGNARBDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.25, ALogP 3.3, HBA 6, HBD 2, PSA 89.38, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: IXTSSJAHHKPIQE-NTCAYCPXSA-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 322.32, ALogP 3.28, HBA 4, HBD 2, PSA 84.48, QED 0.71
Compound (SMILES): COc1cc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIKey: HFFIKFDYYWGLOP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.34, ALogP 2.63, HBA 7, HBD 1, PSA 92.09, QED 0.61
Compound (SMILES): CC(C)c1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: UFPGJQDSAYXGQJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.5, ALogP 5.08, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): c1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1
InChIKey: PPEFRUATYSNLBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 4.99, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c(C(=O)O)cc1OC
InChIKey: PGDYZYDXSHQVKP-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 = 12044 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.55, ALogP 4.02, HBA 8, HBD 2, PSA 110.64, QED 0.4
Compound (SMILES): CCC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1
InChIKey: YHGBEXBOTMKLNV-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 306.34, ALogP 2.8, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1
InChIKey: DKAXCXMOXXOTKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.44, ALogP 4.71, HBA 2, HBD 2, PSA 33.29, QED 0.8
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl
InChIKey: VLEIQGPILMTUBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.14, ALogP 3.32, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Cc1ncc(CSc2ccccc2N)c(CO)c1O
InChIKey: ZXSKDEJJCMMJHS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.36, ALogP 2.46, HBA 5, HBD 3, PSA 79.37, QED 0.59
Compound (SMILES): Cc1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1
InChIKey: GVYQHWMXFHYGPC-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 253.26, ALogP 3.24, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3c(C)nc4cc(-c5ccc(Cl)cc5)nn4c3C)CC2)cc1
InChIKey: OHCWKRVBEXLTPX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.03, ALogP 4.96, HBA 6, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1
InChIKey: VUEZHYGLTVMWDT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.87, ALogP 2.84, HBA 3, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): CC(=O)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIKey: DOYVHBNLAOZZFC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.36, ALogP 2.76, HBA 6, HBD 0, PSA 78.26, QED 0.41
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1
InChIKey: YOCHCPWOAZBXNP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.29, ALogP 1.26, HBA 6, HBD 1, PSA 72.7, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OCC)CC2)cc1
InChIKey: LTEYULCOLAOPAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.54, ALogP 2.68, HBA 6, HBD 2, PSA 83.14, QED 0.59
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: MXORJVBCWONWMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.52, ALogP 3.26, HBA 5, HBD 1, PSA 65.79, QED 0.62
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2cccs2)N1CC1CCCO1
InChIKey: QLBSZGTWBMKUBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.55, ALogP 4.35, HBA 6, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CC(=O)N(CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O)Cc1ccccc1
InChIKey: KFJVMATXPJKOPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.42, ALogP 1.35, HBA 6, HBD 2, PSA 123.21, QED 0.63
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccccc1
InChIKey: BKIHBSGNNZXTRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.54, ALogP 2.63, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCc2ccccc2OC)c1
InChIKey: WHBVNYILXMWQEP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.43, ALogP 3.61, HBA 4, HBD 2, PSA 52.08, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CCC3)c(OC)c1
InChIKey: KRSJLYPWAJGBPQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.56, ALogP 3.69, HBA 6, HBD 3, PSA 88.69, QED 0.56
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccnc1
InChIKey: YNFMRFXCNXZIPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.4, ALogP 1.59, HBA 6, HBD 2, PSA 108.87, QED 0.85
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O[C@@]1(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@H](O)[C@@H]1O)C2
InChIKey: MNKQAVLCMUQMSD-VWBULWKWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 610.52, ALogP 2.44, HBA 14, HBD 11, PSA 250.22, QED 0.15
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCCC(C)C3)C2=O)cc1
InChIKey: PXGIAWSSFXNWBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.8, ALogP 2.75, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2OC)cc1
InChIKey: JOMRBSYHYLDSBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.32, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1OC
InChIKey: OJGHPQIGVYACKI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.37, ALogP 3.88, HBA 6, HBD 1, PSA 87, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CCN(CCOCCO)CC1)OCO2
InChIKey: OHWCXDXMANLNNM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.38, ALogP 0.45, HBA 8, HBD 1, PSA 97.54, QED 0.41
Compound (SMILES): COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
InChIKey: GRTOGORTSDXSFK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CC(=O)Nc1nnc(COc2ccccc2)s1
InChIKey: PFLMRIOEDUBSBH-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 249.29, ALogP 2.08, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): Cc1ccnn2cc3c(=O)n(C)c(=O)n(C)c3c12
InChIKey: CGIRRPTVRPAEOY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.25, ALogP 0.19, HBA 6, HBD 0, PSA 61.3, QED 0.57
Compound (SMILES): O=C(NCCn1cccc1)c1cccc2ccccc12
InChIKey: NBXRSBSESPCYPV-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 264.33, ALogP 3.07, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl
InChIKey: GEUKDZKFWALSLT-WEVVVXLNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.67, ALogP 2.66, HBA 4, HBD 0, PSA 47.89, QED 0.6
Compound (SMILES): CC(OCC(O)CN(C)Cc1nc(O)c2ccccc2n1)c1ccc(Cl)cc1
InChIKey: KTOLXAREESXCQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.89, ALogP 3.56, HBA 6, HBD 2, PSA 78.71, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(C3)CC(n3cnc(Br)n3)(C5)C4)cc2)c1C
InChIKey: ROGWPNLGGPTCBZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 575.49, ALogP 4.38, HBA 8, HBD 2, PSA 132.01, QED 0.45
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3c(c2=O)SCC3)cc1
InChIKey: UBDXULMQWUZNHH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.59, ALogP 4.02, HBA 8, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): COc1cccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)c1
InChIKey: ATRAECLZDFXPKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.4, ALogP 3.23, HBA 7, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): COc1ccccc1C1=NN=C(NCc2ccccc2)SC1
InChIKey: HEEAETKHWXZSSM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.41, ALogP 3.29, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12
InChIKey: AICMUQHQQKIBMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.02, ALogP 3.96, HBA 6, HBD 2, PSA 105.33, QED 0.33
Compound (SMILES): CCOC(=O)CN1N=C(/C=C/c2ccc(C(C)C)cc2)CCC1=O
InChIKey: RPCZSUIMRWATDL-JXMROGBWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.41, ALogP 3.36, HBA 4, HBD 0, PSA 58.97, QED 0.75
Compound (SMILES): C=CCn1c(NCc2ccccc2OC)nc2ccccc21
InChIKey: TXEPKFDUZZMFRQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.37, ALogP 3.84, HBA 4, HBD 1, PSA 39.08, QED 0.7
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OCc3ccccc3)nc21
InChIKey: MZCXIHXHEKIKSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.39, ALogP 3.62, HBA 7, HBD 0, PSA 93.69, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)c1ccc[nH]1
InChIKey: SXDMTLDFXRWOAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.12, ALogP 3.58, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CC12CCC=CC1C(c1cccc(Br)c1)N(Cc1ccccc1)C2=O
InChIKey: QIDCLGWGZMLNLC-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 396.33, ALogP 5.51, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): Cn1c(N)c(C(=O)NCc2ccccc2)sc1=S
InChIKey: IJVWQJNUYZJSPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.39, ALogP 2.33, HBA 5, HBD 2, PSA 60.05, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1C(=O)CCCC1=O
InChIKey: LZXBDGCXJDDVNX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 247.25, ALogP 1.74, HBA 3, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): Cc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccc(Cl)cc1
InChIKey: PKERGKGJACRDCQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.81, ALogP 4.61, HBA 4, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): Cc1cc2oc(=O)cc(CSc3nc(N)cc(N)n3)c2cc1C
InChIKey: POHMZEAFLNNLTE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.4, ALogP 2.66, HBA 7, HBD 2, PSA 108.03, QED 0.43
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIKey: FMPHSNLSKFCBPM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 474.58, ALogP 6.13, HBA 4, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): Cc1ccc(C2NC(=O)c3ccccc3N2)s1
InChIKey: SMZMLCNTHXBCBB-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 244.32, ALogP 2.91, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N
InChIKey: PLHGCNZMKRSNQQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.33, ALogP 1.5, HBA 7, HBD 1, PSA 89.45, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccco1
InChIKey: AOCDRSLZQPAULQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 300.31, ALogP 2, HBA 4, HBD 1, PSA 71.78, QED 0.94
Compound (SMILES): Cc1ccc(OC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: FIDBTHOZYNCBLM-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 280.28, ALogP 3.32, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2c1ccc1ccccc12
InChIKey: UPMCEGGVPZVZHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.23, ALogP 3.25, HBA 2, HBD 0, PSA 30.21, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3nc2O)CC2COCCO2)c1
InChIKey: USJIETSKBBSFLM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 4.32, HBA 5, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)N2CCCc3ccccc32)c2ccccc21
InChIKey: OAXLZYJCRNBBFQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.46, ALogP 2.93, HBA 4, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RXHAPRMDOWLXLG-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.45, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3cnccn23)cc1
InChIKey: XBJMCONQMIYJNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.35, ALogP 4.35, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2cc(OC)ccc2OC)C3C1=O
InChIKey: HZEZQJYKYFYFTE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.43, ALogP 0.99, HBA 7, HBD 1, PSA 103.4, QED 0.52
Compound (SMILES): C#CCN(C(=O)c1cc(COc2ccc(C)c(C)c2)on1)C1CCCCC1
InChIKey: UKCBLIIOTJTJRN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 366.46, ALogP 4.28, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Br)c1O
InChIKey: PRCCJXJXZGPFRK-SDQBBNPISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 423.65, ALogP 3.28, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CCc1ccc(C(=O)NC2CCCCC2)s1
InChIKey: UMLLTFSMKGDSCI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.37, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)nc2)cc1
InChIKey: NPKIKYIVXKPPPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.41, ALogP 2.03, HBA 5, HBD 1, PSA 71.53, QED 0.93
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccco3)c(O)nc12
InChIKey: YFNBCQWYABTDPV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.39, ALogP 4.28, HBA 5, HBD 1, PSA 79.71, QED 0.57
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)NCc1ccccc1
InChIKey: AKKCFNWUMPDSLG-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 310.42, ALogP 3.94, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N1CCC2(CC1)OCCO2
InChIKey: JKWIZPLNSDXSNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.48, ALogP 3.02, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CCCCCc1nnc(NC(=O)OCCC)s1
InChIKey: RSIOTUQCCYPJCG-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 257.36, ALogP 3.23, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Cc1ccc(C2C3=C(O)c4ccccc4C3=Nc3nn(-c4ccccc4)c(O)c32)cc1
InChIKey: VTWIZXSNNGFUPC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC
InChIKey: NCRWBIQVSRAPMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.94, ALogP 3.98, HBA 7, HBD 0, PSA 94.76, QED 0.55
Compound (SMILES): CC[C@@]1([N+](=O)[O-])C[C@H]2C=C[C@@H]1C2.CC[C@@]1([N+](=O)[O-])C[C@H]2C=C[C@@H]1C2
InChIKey: JTRNDHUPQHNEGP-PZLMVSHZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 167.21, ALogP 2.01, HBA 2, HBD 0, PSA 43.14, QED 0.36
Compound (SMILES): COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3C)c(C)o2)cc(OC)c1OC
InChIKey: ORAANJFJIBSFFZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.55, ALogP 4.49, HBA 9, HBD 1, PSA 113.53, QED 0.38
Compound (SMILES): COCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: DZQHLOGQHBLGML-GQCTYLIASA-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 288.17, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): Fc1cc(F)c2nc(Nc3nc4c(F)cccc4s3)sc2c1
InChIKey: ZQNVTMDHXIXEGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.35, ALogP 5.07, HBA 5, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)C1CCCCC1
InChIKey: ABTBRIDDKJDMQY-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 353.42, ALogP 4.62, HBA 4, HBD 1, PSA 75.48, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)o1
InChIKey: UFGQUYLYUCAEBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.36, ALogP 4.82, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COc1ccc(CCNc2oc(-c3cccc4ccccc34)nc2P(=O)(OC)OC)cc1OC
InChIKey: UNAWWFGIFCOCSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.47, ALogP 5.28, HBA 8, HBD 1, PSA 92.05, QED 0.31
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: JOYNROAATMHFIJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.52, ALogP 2.94, HBA 6, HBD 2, PSA 113.62, QED 0.59
Compound (SMILES): CCOC(=O)CN=C(S)N(Cc1ccccc1)Cc1cccs1
InChIKey: LRGBRJQMOQQCOA-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 348.49, ALogP 3.6, HBA 4, HBD 1, PSA 41.9, QED 0.36
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HSYXYJWHJVKFIM-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 362.47, ALogP 0.79, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1
InChIKey: MXUIMIRXMOAKOB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 332.4, ALogP 4.15, HBA 3, HBD 0, PSA 42.43, QED 0.72