lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccccc1
InChIKey: KRDWLOVJYLFTGK-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 260.36, ALogP 3.52, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCOCCCNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: OWSMHZJYNMJKKR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.43, ALogP 1.2, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: DMJKMNFCLJSTML-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.5, ALogP 1.89, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1
InChIKey: FKEDHMSGKDAXGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.35, ALogP 3.75, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CC1CCC(NCCc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: VMHIKPYYZAXMGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.36, ALogP 3.13, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Clc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIKey: ZSDGNRIOOWGFQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.04, ALogP 6.29, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): CCC(C)(NC(=O)c1ccccn1)C(=O)NC1CCCCC1
InChIKey: FGNPDLCIMWPXNM-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 303.41, ALogP 2.43, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(C2CCCCC2)CC1
InChIKey: DCWFEPRUQCZOTH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.53, ALogP 3.53, HBA 5, HBD 0, PSA 62.47, QED 0.79
Compound (SMILES): CN1CCCN(CC(O)COCc2cccs2)CC1
InChIKey: IKHZLHKOPZJERA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.42, ALogP 1.26, HBA 5, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): Nc1cc2ccncc2c2ccccc12
InChIKey: HQHADPUCJMHALM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2cc1OC
InChIKey: CLUIEZZJGGDIBJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.56, ALogP 4.1, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: SEZJNAYXMMSVOF-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.41, ALogP 1.75, HBA 6, HBD 1, PSA 91.57, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C
InChIKey: OWRDOMVJZNZUEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 4.25, HBA 6, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): Cc1ccn2c(CN3CCOCC3)c(-c3ccccc3)nc2c1
InChIKey: XWRNYKBJTXUZEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.4, ALogP 3.14, HBA 4, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIKey: DHIUSBXWTRUTED-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.38, ALogP 3.27, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): COc1ccc(CCn2c(C(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: QQEICMBXMAXSSI-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 403.48, ALogP 3.62, HBA 6, HBD 0, PSA 66.12, QED 0.48
Compound (SMILES): COCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1
InChIKey: GUUQZEYXKYSKBZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.46, ALogP 2.82, HBA 6, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CC1CCC(NC(=O)CC(C)(C)Cc2nc(O)c3ccccc3n2)CC1
InChIKey: TZICAIJAWXTEJT-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 355.48, ALogP 3.99, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)o1
InChIKey: ZSUYNLHEAFGSQJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.93, ALogP 5.08, HBA 4, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)N(C=O)C1c1ccccc1
InChIKey: HIEXRINBLDGUDW-OWBHPGMISA-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 304.37, ALogP 2.75, HBA 4, HBD 1, PSA 62.13, QED 0.53
Compound (SMILES): O=C(NCCN1CCCCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: CPZJKSKVAHHION-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.4, ALogP 3.62, HBA 5, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CCSc1ccc(-c2ccco2)nn1
InChIKey: HFNCCYWPVYMNGA-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 206.27, ALogP 2.85, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1csc(C(=O)NN)c1N(C)C
InChIKey: HKWJPOANWWDRPT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 199.28, ALogP 0.73, HBA 4, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)CF)C(Cl)(Cl)Cl
InChIKey: LBICADOFQHTYMC-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 372.68, ALogP 3.28, HBA 2, HBD 3, PSA 53.49, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1
InChIKey: GTHXGVLCYGXNAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.52, ALogP 3.02, HBA 9, HBD 1, PSA 151.82, QED 0.36
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccco1)Cc1cc2cc(C)ccc2nc1O
InChIKey: KQYDUKVEYUQFMH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.53, ALogP 5.47, HBA 5, HBD 2, PSA 71.09, QED 0.24
Compound (SMILES): CC(C)CC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: MFSKFEMERYYCSZ-BQYQJAHWSA-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 261.35, ALogP 4.05, HBA 4, HBD 0, PSA 35.14, QED 0.61
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1
InChIKey: ZMDDNNNFGPHJAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.56, ALogP 3.86, HBA 7, HBD 0, PSA 84.86, QED 0.4
Compound (SMILES): COc1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1
InChIKey: QSWIEDIFIRWBJJ-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 295.34, ALogP 2.82, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-c2cccc(F)c2)cc1)C1CCCN(Cc2ccccn2)C1
InChIKey: VTGKECSOVZGDFJ-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 389.47, ALogP 4.74, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: UWQRASILOSESKX-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 441.6, ALogP 4.85, HBA 4, HBD 2, PSA 59.08, QED 0.28
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QUVWIAOZZAKIRL-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 354.44, ALogP 3.12, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1
InChIKey: JRCVERAIOAOWCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.4, ALogP 4.07, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(NCCCN1CCCCCC1)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: KJILWBZUTQOJFA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.53, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCC1CCCO1
InChIKey: JMCYRCAARGLJDG-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 560.68, ALogP 2.41, HBA 8, HBD 1, PSA 106.91, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(Sc2ccccc2)nc(-c2ccccn2)n1
InChIKey: VPTCZAKDARKHLQ-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 333.34, ALogP 4.71, HBA 4, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2nc1O
InChIKey: CKDKRUZKWMCUKS-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 467.53, ALogP 3.92, HBA 6, HBD 2, PSA 98.66, QED 0.47
Compound (SMILES): COc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1
InChIKey: GYFTYGRYVYKBQJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.32, ALogP 0.91, HBA 5, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): CCN(c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1)C(C)C
InChIKey: UTXRFXKGRSDUMO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.6, ALogP 3.11, HBA 5, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: JBMKSILOCSVHGX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.76, ALogP 1.71, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: QOHIWZSWCGVOQM-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 387.87, ALogP 2.89, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cn1c(SCC(=O)c2cc(Cl)c(Cl)s2)nnc1-c1ccco1
InChIKey: OLNYYEKBWLYNOR-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 374.27, ALogP 4.42, HBA 7, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): Cc1c(C(N)=O)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1
InChIKey: DXLCXPIADXYJOI-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 319.36, ALogP 2.7, HBA 4, HBD 2, PSA 91.11, QED 0.72
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1
InChIKey: SUFXTEHDBZSQRC-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 331.42, ALogP 0.57, HBA 7, HBD 2, PSA 84.65, QED 0.82
Compound (SMILES): O=C(NCC1CCCO1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: GDFBPJDDXDVIFY-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.5, ALogP 2.5, HBA 7, HBD 1, PSA 106.3, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: ISWRJPQPLRUCHM-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 423.5, ALogP 3.06, HBA 8, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FWCDMDDYOVQOKF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.51, ALogP 4.03, HBA 4, HBD 1, PSA 65.79, QED 0.68
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3CCCO3)C(S)=NCc3ccco3)cc2c1
InChIKey: WGIGVIKMZZEKSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 4.31, HBA 5, HBD 2, PSA 71.09, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)CSc1ncnc2c1oc1ccccc12
InChIKey: GNYHMFMPAMLLIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.41, ALogP 4.12, HBA 6, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WKKYZXNLDOUGHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 3.09, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)nc1
InChIKey: QQLYEVMQRPVVIR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.37, ALogP 1.3, HBA 5, HBD 2, PSA 108.47, QED 0.87
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)cc1
InChIKey: JBWCHOKGWIJYPQ-PDGQHHTCSA-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 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.52, ALogP 3.25, HBA 6, HBD 1, PSA 84.3, QED 0.53
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21
InChIKey: MZPINEFXPDPYQS-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 389.5, ALogP 3.92, HBA 5, HBD 2, PSA 67.15, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: DPNSRHNESSLCEZ-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 = 9854.93 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.26, ALogP 4.58, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: FTYYOZBAPFDPQS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.47, ALogP 3.32, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)n1
InChIKey: WWBPFSLXGZFICJ-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 335.36, ALogP 3.47, HBA 5, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1nc2ccccc2s1
InChIKey: IMESAHYFMKGJJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.36, ALogP 3.48, HBA 6, HBD 3, PSA 99.21, QED 0.52
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1
InChIKey: FIEPNTXWDAOXCG-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  10445 nM (pChEMBL 4.980999946594238)
Descriptors: MW 446.33, ALogP 5.91, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1O
InChIKey: NKFDRYHNKCJHRL-AATRIKPKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.31, ALogP 2.41, HBA 8, HBD 3, PSA 138.84, QED 0.41
Compound (SMILES): Cc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: ZMEXYPHYNNHILJ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.46, ALogP 2.21, HBA 6, HBD 2, PSA 121.01, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: USVZWYLKPWXQPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466, ALogP 3.39, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1
InChIKey: FHEPCMVBZQFYIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 3.21, HBA 6, HBD 2, PSA 72.53, QED 0.57
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)n(C)n2)cc1
InChIKey: GQCKLEWWPKRFOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 3.61, HBA 4, HBD 1, PSA 70.99, QED 0.56
Compound (SMILES): c1ccc(C2=NNC(c3ccccn3)=NN2)nc1
InChIKey: QGNCLGGVWYZSSZ-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 238.25, ALogP 0.69, HBA 6, HBD 2, PSA 74.56, QED 0.81
Compound (SMILES): COc1ccc2occ(NC(C)=O)c2c1
InChIKey: WEDVSMIOACMFDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 205.21, ALogP 2.4, HBA 3, HBD 1, PSA 51.47, QED 0.82
Compound (SMILES): CN(C)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: MYGKAVHQHCUMIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.66, ALogP 2.46, HBA 4, HBD 0, PSA 42.16, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1
InChIKey: QGMOBIMLJYXKST-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 1.5, HBA 4, HBD 4, PSA 122.55, QED 0.57
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O
InChIKey: UQBQPUZGMONRLE-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 353.76, ALogP 4, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O
InChIKey: ABBOMDQYPRXKSK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.24, ALogP 0.73, HBA 4, HBD 2, PSA 100.7, QED 0.6
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1
InChIKey: CTPJRJIZHDVIQS-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 329.38, ALogP 0.86, HBA 6, HBD 0, PSA 90.19, QED 0.83
Compound (SMILES): C=CCn1c(C#N)c(N)sc1=N
InChIKey: FCKSEFDXIKSQQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.24, ALogP 0.67, HBA 5, HBD 2, PSA 78.59, QED 0.66
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIKey: IRFSYGFJXKHDJI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.39, ALogP 2.55, HBA 7, HBD 1, PSA 117, QED 0.45
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(N3C(=O)CCCC3=O)C2=O)c1
InChIKey: PTVPHSLWPQALCP-XFXZXTDPSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 2.35, HBA 6, HBD 0, PSA 66.92, QED 0.47
Compound (SMILES): Clc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: NVGGHEIBFBOAHY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.9, ALogP 4.78, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIKey: DSUPHJJYBYSYKO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.25, ALogP 2.73, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/NC1CC1)Sc1ccccc1
InChIKey: CTAWVCMHFREYIA-QBFSEMIESA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.67, ALogP 4.86, HBA 4, HBD 1, PSA 55.17, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: CUBXYBQRYVCXBM-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 564.69, ALogP 3.5, HBA 8, HBD 1, PSA 110.6, QED 0.26
Compound (SMILES): Cc1cnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIKey: GJFLEXQYCGNBPK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.81, ALogP 2.86, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COc1cc(/C=C2\C(=N)N3C(=NC2=O)Sc2cc(S(C)(=O)=O)ccc23)ccc1O
InChIKey: BCCIJXUZFKJMGA-KZUXQMQWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 45740 nM (pChEMBL 4.340000152587891)
Descriptors: MW 429.48, ALogP 2.67, HBA 7, HBD 2, PSA 120.12, QED 0.72
Compound (SMILES): CCOC(=O)NC1(NC(C)C)Oc2ccccc2O1
InChIKey: XIZGDDNAFSHZMA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.3, ALogP 1.81, HBA 5, HBD 2, PSA 68.82, QED 0.81
Compound (SMILES): Cc1ccc(C)c(N2C(=O)CN=C2Nc2ccccc2Cl)c1.Cl
InChIKey: RLAXVWZMNGYLHA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 313.79, ALogP 3.77, HBA 3, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIKey: BWSIREDWHPPKSD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 2.91, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: PNBBJVGLWDXTFS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.39, ALogP 2.83, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1
InChIKey: BUSKGDNUWJYJCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.76, ALogP 5.71, HBA 5, HBD 0, PSA 73.33, QED 0.46
Compound (SMILES): Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)cc1
InChIKey: QOCQVHCUURVWIN-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.82, ALogP 5.19, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl
InChIKey: WOKMGWCYXQZOPP-GLOHRJEBSA-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 757.24, ALogP 4.3, HBA 8, HBD 4, PSA 172.29, QED 0.18
Compound (SMILES): COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1
InChIKey: QHODDPDNXLOMOU-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 383.4, ALogP 2.48, HBA 6, HBD 0, PSA 82.14, QED 0.54