lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc2c(c1)OCO2
InChIKey: ZTFMVUMFNRYNDW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3650 nM (pChEMBL 5.438000202178955)
Descriptors: MW 368.31, ALogP 1.67, HBA 8, HBD 1, PSA 125.59, QED 0.55
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1OC
InChIKey: WNVVQTKZABIKAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.49, ALogP 3.16, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O
InChIKey: SUFUBBDIVUQKPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.32, ALogP 0.64, HBA 7, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: RPXJROJLJRFFOF-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 249.27, ALogP 2.75, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1
InChIKey: WFRSWIJGHDRZRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 3.54, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): CC(NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1nccs1
InChIKey: HCFLLZSAZBCRPG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.38, ALogP 4.22, HBA 6, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): Oc1ccccc1CNc1cnc2ccccc2c1
InChIKey: QCZIEZJEEBXKTM-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 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: WQJHCJRBEYRRKP-XVNBXDOJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.24, ALogP 3.7, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1
InChIKey: PBKANRDRZYZADH-BQYQJAHWSA-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 252.27, ALogP 3.41, HBA 3, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): CCNc1nc(NCC)nc(N(C)N)n1
InChIKey: GHAXSYPBTJDEFE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.27, ALogP 0.05, HBA 7, HBD 3, PSA 91.99, QED 0.47
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIKey: QXGADXAJVJHBSR-GVEAZFNLSA-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 406.49, ALogP 1.58, HBA 6, HBD 1, PSA 100.62, QED 0.75
Compound (SMILES): O=C(NNc1nc2ccc(Cl)cc2s1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LYPRSODXRVPVIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.95, ALogP 5.98, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LZBIFAWBTFUUTJ-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 359.17, ALogP 3.66, HBA 6, HBD 1, PSA 99.29, QED 0.65
Compound (SMILES): Nc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: QWSFZGSXHJRWCH-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 324.48, ALogP 2.3, HBA 6, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): COc1ccc(CN(C)C(S)=Nc2ccc(Cl)cc2)cc1
InChIKey: JBGFMJIKWZNFNA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 320.85, ALogP 4.4, HBA 2, HBD 1, PSA 24.83, QED 0.51
Compound (SMILES): O=C(c1csc2c1CCCCC2)N1CCN(c2ncccn2)CC1
InChIKey: AVZJTEJHEAYMRO-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 342.47, ALogP 2.77, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): O=C(Cn1cncc1-c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12
InChIKey: YFJXLLCMAVPRLR-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  28071 nM (pChEMBL 4.552000045776367)
Descriptors: MW 372.38, ALogP 4.25, HBA 5, HBD 1, PSA 90.06, QED 0.42
Compound (SMILES): CC1CC1C(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: WYWKLODTCMKACH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.38, ALogP 4.24, HBA 5, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: QRMVADFXSLIZHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.46, ALogP 1.53, HBA 6, HBD 1, PSA 84.55, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: QCVHAZQEEKKOGP-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 394.43, ALogP 2.28, HBA 8, HBD 2, PSA 123.46, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: OFRXFLCNWAKYTQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.37, ALogP 3.84, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FSMGZRAYOSPRAP-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 396.47, ALogP 3.16, HBA 6, HBD 1, PSA 69.56, QED 0.65
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: QSOFWYKLHNGPFW-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.5, ALogP 3.69, HBA 6, HBD 1, PSA 105.02, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1
InChIKey: YIYXWNCEKOIVEC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.85, ALogP 5.56, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OC
InChIKey: DYMJQCRRMRKMDW-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 329.43, ALogP 3.1, HBA 5, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N(C)Cc2ccccc2)s1
InChIKey: YMSXBNHVSWFGAV-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 405.48, ALogP 4.39, HBA 7, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1
InChIKey: IUVFPBIQVDOKSG-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 461.54, ALogP 1.58, HBA 7, HBD 0, PSA 88.62, QED 0.65
Compound (SMILES): Cc1nc2c(oc3ccccc32)c(=O)o1
InChIKey: UMUUTEZBWGDVDA-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 201.18, ALogP 2.24, HBA 4, HBD 0, PSA 56.24, QED 0.56
Compound (SMILES): CCOC(=O)Nc1c2ccccc2nc2ccccc12
InChIKey: WZCWORVFRBDQDX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(NCc1ccco1)c1ccc2ccccc2n1
InChIKey: DNSJTDCLPDQFER-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 252.27, ALogP 2.76, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCC(C)c1ccc(O)c(N)c1
InChIKey: XKJRYOAGNVYYIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 165.24, ALogP 2.49, HBA 2, HBD 2, PSA 46.25, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MPQDYLJVMYGFRE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.24, ALogP 3.37, HBA 4, HBD 3, PSA 100.44, QED 0.56
Compound (SMILES): CCn1cc(C(=O)OCc2ccc(F)cc2)c(=O)c2ccc(C)nc21
InChIKey: HCBNJULXHQCYNQ-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 340.35, ALogP 3.22, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: JSZDBXIVBMQQAC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 461.01, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIKey: IHVBXRHXGRLTQN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.5, ALogP 2.94, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c([N+](=O)[O-])cc1OC
InChIKey: HUSSABQFGBWBBS-WUXMJOGZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.35, ALogP 1.81, HBA 7, HBD 1, PSA 123.72, QED 0.34
Compound (SMILES): COc1cc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc(OC)c1OC
InChIKey: JUGUCDBIOOLMTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.34, ALogP 3.46, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIKey: WOHNISVLVOSZRX-ZFWWWQNUSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.41, ALogP 2.1, HBA 6, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: KSCKUBANALFATR-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 489.65, ALogP 4.19, HBA 8, HBD 2, PSA 104.29, QED 0.46
Compound (SMILES): CNc1oc(-c2cccs2)nc1C#N
InChIKey: NKWCHLPAXWCPAD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.24, ALogP 2.32, HBA 5, HBD 1, PSA 61.85, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)C2CCCCC2)cc1
InChIKey: ASEYPLZJSGYSST-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.42, ALogP 3.33, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1
InChIKey: WVPRSTHRDNIUBW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.46, ALogP 4.54, HBA 7, HBD 0, PSA 78.74, QED 0.42
Compound (SMILES): CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1Cl
InChIKey: REYAQKZXZNMOAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.83, ALogP 4.32, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC1CCCc2sc3nc(NCc4ccco4)n4ncnc4c3c21
InChIKey: YTJICBPTPGECTE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 3.98, HBA 7, HBD 1, PSA 68.25, QED 0.61
Compound (SMILES): CCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DSDBIQSCSNPLHP-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 279.34, ALogP 1.05, HBA 6, HBD 2, PSA 84.71, QED 0.83
Compound (SMILES): CCOC(=O)c1nsnc1NCCSC(=N)N.I
InChIKey: AJRJTMFIEIPSQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.36, ALogP 0.75, HBA 8, HBD 3, PSA 113.98, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1
InChIKey: LTKZBUONMLKFLN-VAWYXSNFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.44, ALogP 2.04, HBA 5, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): CC1(C)CC(N2CCN(Cc3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: SJORTUYYJQDBOQ-UHFFFAOYSA-M
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 366.57, ALogP 4.15, HBA 2, HBD 0, PSA 9.49, QED 0.74
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)NC1=S
InChIKey: NBBBIOCUQRTYNO-RVDMUPIBSA-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 366.45, ALogP 2.3, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1COc1ccc(NC(C)=O)cc1
InChIKey: OEMXIUWIJBHCTQ-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 437.45, ALogP 2.67, HBA 6, HBD 1, PSA 105.25, QED 0.55
Compound (SMILES): COc1ccc(NC(S)=NCCN2CCC(C)CC2)cc1Cl
InChIKey: LWULRPYIMPIYQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.91, ALogP 3.78, HBA 3, HBD 2, PSA 36.86, QED 0.49
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1OC
InChIKey: GYXIAGYZKXETFA-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 324.34, ALogP 2.24, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Br)c2)n2nc(C)nc2n1
InChIKey: QTVBAXDREOCNQN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.21, ALogP 3.56, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N(C)C
InChIKey: WSSVZJMSFREXGR-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 394.93, ALogP 2.76, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CC=C(c5ccccc5)CC4)CC3)ccc21
InChIKey: NAFPAQDTKVRLSC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.57, ALogP 2.85, HBA 6, HBD 0, PSA 92.83, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1
InChIKey: QOGUFYSIFAGJFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.54, ALogP 2.85, HBA 7, HBD 1, PSA 75.52, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: LXLBCOAAGYIAFK-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 311.17, ALogP 3.05, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: KJZMBZJEOOUEKP-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 324.24, ALogP 2.65, HBA 4, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2cccc(Cl)c2Cl)c1
InChIKey: VQAKTWCMGPFVQN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 354.26, ALogP 4.98, HBA 2, HBD 3, PSA 53.49, QED 0.41
Compound (SMILES): CCOc1cc(/C=C/c2cc(C(F)(F)F)nc(O)n2)ccc1O
InChIKey: KQTMKNGWTNLRBO-HWKANZROSA-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 326.27, ALogP 3.48, HBA 5, HBD 2, PSA 75.47, QED 0.9
Compound (SMILES): COc1ccc(Cl)c(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: GODACWUBRKHAAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.86, ALogP 2.35, HBA 9, HBD 1, PSA 96.22, QED 0.51
Compound (SMILES): COC(=O)c1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1.Cl
InChIKey: HWAHYOOALNMAES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 4.14, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): COc1cc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC
InChIKey: DWJWRXXUKHHESZ-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 437.32, ALogP 4.53, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: XRRBUJYRRIYEAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.48, ALogP 3.37, HBA 8, HBD 1, PSA 94.82, QED 0.44
Compound (SMILES): COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O
InChIKey: IQZIRNIZQHVBMB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2867.53 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.51, ALogP 6.25, HBA 6, HBD 4, PSA 117.12, QED 0.22
Compound (SMILES): Cc1ccc(CN(C)C(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)o1
InChIKey: YXEWUYGABHSLIE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.49, ALogP 3.77, HBA 6, HBD 1, PSA 79.46, QED 0.72
Compound (SMILES): Clc1ccc(CSCCc2ccncc2)cc1.O=P(O)(O)O
InChIKey: PQBNXIBKTJHURG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.79, ALogP 4.21, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)N3CCCC3)c2)cc1Cl
InChIKey: SZCUXBKNXVCOJR-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 531.41, ALogP 3.98, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): CNC(=O)NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C
InChIKey: IGCKVJNAOUOJSU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.34, ALogP -0.14, HBA 7, HBD 2, PSA 119.39, QED 0.73
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)Nc3sccc3C(N)=O)s2)c1
InChIKey: DIMXDRGMUBQHAI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 421.53, ALogP 3.18, HBA 9, HBD 3, PSA 119.23, QED 0.48
Compound (SMILES): O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DEJKDZGMFZGSAR-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 469.97, ALogP 2.06, HBA 6, HBD 2, PSA 90.44, QED 0.49
Compound (SMILES): O=C(O)CSCc1cn2cc(Cl)ccc2n1
InChIKey: MZUFYIJUSIHQBD-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 256.71, ALogP 2.31, HBA 4, HBD 1, PSA 54.6, QED 0.91
Compound (SMILES): COc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1
InChIKey: AOHRVAFHTOLXAI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.36, ALogP 0.18, HBA 9, HBD 2, PSA 103.31, QED 0.68
Compound (SMILES): CCCn1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
InChIKey: HILYPTQJNFXLCJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.56, ALogP 5.26, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): COC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1
InChIKey: VEPVBSOQPGOQIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.41, ALogP 2.6, HBA 8, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccc(F)cc1
InChIKey: LWTNSPYEJYSEOB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.43, ALogP 3.48, HBA 6, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c(C)s1
InChIKey: JEPYDRIKKCWFRT-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 379.55, ALogP 2.6, HBA 5, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CZPYHDJWRPLIQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.43, ALogP 3.34, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O
InChIKey: NQWWBKPXDOCBNP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8259 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.45, ALogP 3.81, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): Cc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br
InChIKey: NGLHEMSPEZEPLJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.4, ALogP 4.13, HBA 4, HBD 1, PSA 44.7, QED 0.58
Compound (SMILES): c1ccc(-n2nnnc2SCc2ccccn2)cc1
InChIKey: NTNMJNVYNLUJOB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.33, ALogP 2.35, HBA 6, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): Clc1ccccc1CSc1nc2cc[nH]cc-2n1
InChIKey: OTJNUDMUSPNWFK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 275.76, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1
InChIKey: CZTIOVCKDBBBOI-AQTBWJFISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.38, ALogP 4.88, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1ccc(F)cc1F
InChIKey: ZLSCRVKIRLVCNU-ZHACJKMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.31, ALogP 3.3, HBA 5, HBD 0, PSA 66.22, QED 0.48
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCc1cccnc1
InChIKey: OGPMMYXHNBMXOM-XNTDXEJSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.41, ALogP 1.64, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: SJPNONWUANTENW-ZRDIBKRKSA-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 336.44, ALogP 2.93, HBA 5, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2cccnc2O)c1C
InChIKey: PFOFUWYTBQFUGI-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.36, ALogP 2.66, HBA 6, HBD 1, PSA 81.42, QED 0.65
Compound (SMILES): COc1cnn(C2CCCCC2)c(=O)c1O
InChIKey: CEWNFQFGMYZYOY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.26, ALogP 1.46, HBA 5, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): Cc1ccc(CN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: YUHNFBGZXKRVKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.45, ALogP 4.67, HBA 3, HBD 1, PSA 62.55, QED 0.74