lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(Cl)c2oc3ccccc3nc-2c2ccccc12
InChIKey: AGYLQHFTGWKECH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.7, ALogP 4.1, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2C)c1
InChIKey: CTQDKWULBCUDKX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.4, ALogP 3.17, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: QRKBZGTWECLWEP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.09, ALogP 1.25, HBA 5, HBD 2, PSA 140.6, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)cc1
InChIKey: FXGRIHXUIMOIJL-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 360.44, ALogP 4.5, HBA 5, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: FBNYYXQLVDTDHZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.56, ALogP 1.18, HBA 9, HBD 1, PSA 100.15, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)NC(C)(C)C)nc2c1
InChIKey: MXUKRYOLSNJBPF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.39, ALogP 2.58, HBA 4, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): Cn1c(SCc2cccnc2)nc2cccnc21
InChIKey: CFDRQGUQCRDDDU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.33, ALogP 2.66, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCCCCC1)Cc1ccc(Cl)cc1
InChIKey: SSWLFQGNSQQVDR-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 372.92, ALogP 2.94, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)/C=C/c2ccco2)c1Cl
InChIKey: SOOICECXIOMGQO-SNAWJCMRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.18, ALogP 3.48, HBA 5, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIKey: QNSSILDEVRBMSS-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 292.4, ALogP 3.28, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CCc1ccc2c(CC(=O)Nc3nnc(C4CC4)s3)coc2c1.CN(C)C=O
InChIKey: FYUDLAKSCMRQOW-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 400.5
Compound (SMILES): O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIKey: GDTISWHJGTWRDK-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 493.95, ALogP 5.57, HBA 7, HBD 1, PSA 112.18, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: ZVRUHBVLQNTQTR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2C)n1
InChIKey: KTAHBYILCJLFMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.38, ALogP 4.17, HBA 3, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)no1
InChIKey: XSAGGZMPAAAXIV-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 495.38, ALogP 3.67, HBA 6, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: FQQIMKOHFSKRNY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.87, ALogP 4.54, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1NCc1ccc2c(c1)OCO2
InChIKey: OPEVYEVDURIRGH-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 381.39, ALogP 2.49, HBA 9, HBD 1, PSA 100.39, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCCN2CCN(c3ccc(F)cc3)CC2)C1=S
InChIKey: GGXAHQSAHJDJOD-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 527.67, ALogP 3.19, HBA 6, HBD 1, PSA 68.36, QED 0.48
Compound (SMILES): N#C/C(=C\c1cc2ccccc2nc1N1CCCCC1)C(N)=O
InChIKey: ZGZUIDBOBPOOSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.37, ALogP 2.62, HBA 4, HBD 1, PSA 83.01, QED 0.7
Compound (SMILES): Cc1sc2ncnc(SCC(=O)c3ccc(Cl)s3)c2c1C
InChIKey: NRMDVJZKLINFIA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.91, ALogP 5, HBA 6, HBD 0, PSA 42.85, QED 0.38
Compound (SMILES): CCN(CC)C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIKey: UKPDKGNQWAEMDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.52, ALogP 2.38, HBA 3, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): COc1ccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)cc1
InChIKey: IPCBLABCVDBYCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.33, ALogP 1.13, HBA 7, HBD 1, PSA 113.65, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: IRBMOHDMGAVZGG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.33, ALogP 2.63, HBA 5, HBD 1, PSA 73.47, QED 0.79
Compound (SMILES): N#Cc1ccc(CSc2ncccn2)cc1
InChIKey: QRKRVNMWQKOMQD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.29, ALogP 2.64, HBA 4, HBD 0, PSA 49.57, QED 0.6
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
InChIKey: ICGMNJLFVIENQG-SNAWJCMRSA-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 484.69, ALogP 4.43, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: WDSDTXQQEJFDOK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.22, ALogP 1.09, HBA 8, HBD 0, PSA 88.12, QED 0.48
Compound (SMILES): Cc1nnc(SCc2ccccc2)n1CC1CCCO1
InChIKey: BGAVSWNUQGDIIY-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.4, ALogP 3.06, HBA 5, HBD 0, PSA 39.94, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIKey: XOBTTXVMEDVVDR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.01, ALogP 3.26, HBA 9, HBD 2, PSA 120.66, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)cc(C(=O)NCc1ccccc1C)n2C
InChIKey: VYDUZWZSKWSDLJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.38, ALogP 3.73, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cc1nc(C23CC4CC(CC(C4)C2)C3)c[nH]1
InChIKey: LUZKLJOGUSUWKT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.33, ALogP 3.19, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): COC(=O)c1ccc(OCCCCN2CC(C)OC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: TYWVZGGOMBXVSE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.42, ALogP 2.74, HBA 5, HBD 0, PSA 48, QED 0.57
Compound (SMILES): CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2)CC1
InChIKey: KTSUBVCMEKAJDH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.52, ALogP 3.25, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccs1
InChIKey: DDLRNGPHWKYLDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 4.99, HBA 5, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(N2CCOCC2)cc1
InChIKey: SZVRUTMOUPZXTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.62, ALogP 2.62, HBA 6, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): Fc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1
InChIKey: QWOWEYAAVVYOHE-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 383.6, ALogP 4.87, HBA 4, HBD 0, PSA 48.15, QED 0.64
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccc(C)c(F)c4)c32)cc1
InChIKey: GBEZUQFGTMNWDY-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 432.5, ALogP 4.45, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Cc1ccc(F)c(C2C3C=CCC(c4ccccc4)C3C(=O)N2Cc2ccccc2)c1
InChIKey: JKQUHEGFTUFCCP-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 411.52, ALogP 6.19, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O
InChIKey: SSAJNPNVUYMUCI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1
InChIKey: YPFWSJWGJRLVIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.8, ALogP 3.6, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: QBKPXGKVBHIWLI-QYEFLLFZSA-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 940.12, ALogP -1.04, HBA 22, HBD 6, PSA 322.5, QED 0.04
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)CC2)cc1
InChIKey: OQKKHJNYSVQJIV-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 = 3973 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.84, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccccc1OCCCn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
InChIKey: VMCZTWGUSPWCRJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.52, ALogP 5.17, HBA 5, HBD 0, PSA 56.59, QED 0.34
Compound (SMILES): COc1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: FGQVGFQXHJMJDD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.34, ALogP 4.38, HBA 3, HBD 2, PSA 33.29, QED 0.73
Compound (SMILES): Br.CN1CCN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: SHKLWHNAOCSPLU-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 346.52, ALogP 3.42, HBA 4, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O
InChIKey: ZAHFRMHMWCBLOL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 3.91, HBA 5, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: KAHVFUHYXUGKEG-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 333.41, ALogP 2.36, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)CCn2nc(-c3ccccc3OC)c3c(C)cc(C)nc32)cc1
InChIKey: YSOORMWMCGXWPP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.54, ALogP 5.31, HBA 5, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)/C=C/N(C)C
InChIKey: DHWFFTPILWMKHY-MDZDMXLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.37, ALogP 3.38, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCOC(=O)COc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1
InChIKey: ALIZMWHXZFYRIE-LCYFTJDESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: HNPIVTZFUROLQK-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 459.42, ALogP 4.33, HBA 6, HBD 2, PSA 89.55, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)cc1
InChIKey: GODQDARIYZWMSJ-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 423.52, ALogP 5.18, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): CCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccs2)oc1C
InChIKey: OKBTVZPYJGQSFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.47, ALogP 2.88, HBA 5, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1
InChIKey: BVJXTFMKVNPXMZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 473.96, ALogP 3.46, HBA 9, HBD 1, PSA 114.8, QED 0.31
Compound (SMILES): COC(=O)CCC(=O)COc1ccccc1C#N
InChIKey: IEULKCAYTBBXJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.25, ALogP 1.46, HBA 5, HBD 0, PSA 76.39, QED 0.71
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: AFZUEPRXYHCXRD-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.94, ALogP 6.9, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): CCOc1ccc(CC2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1
InChIKey: YOJVLLAPQLGQGQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.42, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(OC)cccc2s1.Cl
InChIKey: WBUIRGIVSGSTNB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.63, ALogP 5.52, HBA 6, HBD 0, PSA 62.74, QED 0.28
Compound (SMILES): CC(=O)N(C)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: MRUZFCJWOGXTMD-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 245.23, ALogP 1.31, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): C=CCC(NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: PDPJYNHHYJDVRH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.79, ALogP 4.75, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1ccc(P2(=O)Nc3ccccc3N2)cc1
InChIKey: XZBIIVPZTBJBHD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.23, ALogP 3.05, HBA 2, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cc1)C1CCC1
InChIKey: HOJHZQQZPMXZSD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.22, ALogP 3.06, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)c1
InChIKey: JZEORQIIAJKWOT-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 462.62, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc3ccccc3o2)cc(C(=O)OC)c1
InChIKey: FCTQTVGOJOWEQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.33, ALogP 3.26, HBA 6, HBD 1, PSA 94.84, QED 0.72
Compound (SMILES): Cc1c(N=C2Nc3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C
InChIKey: JJSFUBKXHUGNPU-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 354.41, ALogP 4.14, HBA 4, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc3n(n2)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N3)cc1
InChIKey: MFOSPKMOBGUVJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 4.71, HBA 7, HBD 1, PSA 79.43, QED 0.67
Compound (SMILES): CCCn1c(NC(=O)c2ccco2)nc2ccccc21
InChIKey: ADCKOIZTWPCQQK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.3, ALogP 3.29, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: GSTOPPZOLGDLGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.41, ALogP 3.84, HBA 5, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): Br.c1ccc(CN2CCC(NC3=NN=C(c4ccc5c(c4)OCCO5)CS3)CC2)cc1
InChIKey: LRBFAUIUUMUFIS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.55, ALogP 3.52, HBA 7, HBD 1, PSA 58.45, QED 0.82
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1N
InChIKey: IGKRFCFNSXWYKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.39, ALogP 2.65, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): C=CCNC(=O)c1ccc(Cl)cc1Cl
InChIKey: GCEXIHJBPDKOON-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.09, ALogP 2.91, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1F
InChIKey: MBKCUXHTIAMXTR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.31, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: KDNQWWVTTRIFDR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 0.58, HBA 6, HBD 3, PSA 133.8, QED 0.65
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCC(C)CC3)nc(C)n12
InChIKey: BMAJPKDTRBOYFF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92457 nM (pChEMBL 4.033999919891357)
Descriptors: MW 368.44, ALogP 2.22, HBA 6, HBD 0, PSA 68.84, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: PQIBTQYAPXLLFK-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 381.5, ALogP 3.88, HBA 4, HBD 2, PSA 66.89, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC
InChIKey: ZIRSWTGOJRXYJT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.48, ALogP 3.02, HBA 6, HBD 1, PSA 74.49, QED 0.52
Compound (SMILES): COC(=O)c1cnn2c(C)c(Cc3c(C)cc(C)cc3C)c(C)nc12
InChIKey: HYZFRTFZHUPVDC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.42, ALogP 3.65, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): O=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(S)=NC1(O)C(F)(F)F
InChIKey: FOHCEMWNWDBGGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.32, ALogP 4.19, HBA 5, HBD 3, PSA 61.69, QED 0.47
Compound (SMILES): O=C1C2CCCN2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1
InChIKey: CYSJUEJYTFLDSD-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 330.79, ALogP 3.99, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H](O)[C@@H]1O
InChIKey: FMYZCZNCRILHGQ-GWOFURMSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.14, ALogP 1.02, HBA 5, HBD 4, PSA 98.6, QED 0.66
Compound (SMILES): COc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: JMHSIXDMWJSNLA-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 315.76, ALogP 4.58, HBA 4, HBD 0, PSA 44.49, QED 0.69
Compound (SMILES): CCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1
InChIKey: VJGOQIQXPLGGDD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.4, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: NXUXUPDIDFKURE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.46, ALogP 2.89, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)sc2n1
InChIKey: PGXBSLMVDBOQFP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.92, ALogP 2.65, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): COc1ccc(Nc2nc3ccccc3n3c(N)nnc23)cc1
InChIKey: RHIPSOVULGYEPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.33, ALogP 2.61, HBA 7, HBD 2, PSA 90.36, QED 0.6
Compound (SMILES): COc1ccc(CCN(C)C2CC(=O)N(c3ccccc3)C2=O)cc1OC
InChIKey: XRDNQYKDVCMVQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.43, ALogP 2.51, HBA 5, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4ccccn4c3NCc3ccco3)cc2c1
InChIKey: DAGRCIAXUKKXJX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.41, ALogP 4.77, HBA 6, HBD 2, PSA 75.59, QED 0.48
Compound (SMILES): Cc1ccccc1-c1cc(N(C)C)ncn1
InChIKey: HQXYGEXBNZQBIN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 213.28, ALogP 2.52, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(Cc3ccccc3)c2CO1
InChIKey: DJFCOMMOTSZDMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.59, ALogP 4.36, HBA 5, HBD 0, PSA 69.46, QED 0.57