lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: ZWIOVBNHINHJRO-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 325.36, ALogP 3.68, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCCN2CCCC2)cc1
InChIKey: KDQDGSHNLSKTLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1
InChIKey: PKYMXTYLQVXTMD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.23, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-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 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1
InChIKey: YFTUTFOMSJUNFY-SOFGYWHQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.33, ALogP 2.46, HBA 5, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1
InChIKey: UXTNPNLYIOMMHB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  29120 nM (pChEMBL 4.535999774932861)
Descriptors: MW 436.42, ALogP 2.45, HBA 6, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: ITQYRGNTKVPSCE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 4.41, HBA 4, HBD 1, PSA 47.17, QED 0.58
Compound (SMILES): COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2cc1OC
InChIKey: SISOYOIFXLDGMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 3.85, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1
InChIKey: PWAIQLWUYZQQJE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.98, ALogP 5.78, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CCCC/C=C/C(NC(=O)C(C)(C)C)c1ccccc1
InChIKey: KCTBFCFWJGDMGN-SDNWHVSQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.42, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: JTMNVTCAWAASJR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.54, ALogP 4.44, HBA 6, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CCCC/C=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OC
InChIKey: XBPZDGMKUBBJOT-QSOCIONNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.25
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCCc4ccccc43)ccc2O1
InChIKey: XUDWDZXQXRDJAN-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 408.5, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=c1c2ccccc2ncn1Cc1ccco1
InChIKey: IUWXBYWERSAMCL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: FIILFJBXWCRCPA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.9, ALogP 2.86, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(COc2ccccc2Br)o1)c1ccccc1
InChIKey: RBHYFHROWRTCEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.25, ALogP 4.9, HBA 3, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): Oc1c(C=Nc2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: IVUUKJFUBZZMIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1nn2c(-c3cccc(NC(=O)c4ccco4)c3)nnc2c2ccccc12
InChIKey: CHIMGIWZUWGWIW-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 369.38, ALogP 4.1, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)Cc2cccc3ccccc23)cc1
InChIKey: AJBSLKKEBOMWTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 3.29, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F
InChIKey: DDTWRCSYRWXUMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21
InChIKey: QBLZURCAHPNDJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.29, ALogP 1.17, HBA 6, HBD 0, PSA 78.26, QED 0.78
Compound (SMILES): O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: CEEQZUMJDSZWSJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.9, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N
InChIKey: IYGUAUGYXZNYII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 3.37, HBA 4, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: RUBGSNGIOBLHOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.46, ALogP 3.13, HBA 5, HBD 1, PSA 100.63, QED 0.88
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Cl)cc1
InChIKey: UKWNPLVBZWDCIL-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 408.96, ALogP 4.06, HBA 5, HBD 3, PSA 66.05, QED 0.34
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: OCGAPHDBOBMQRX-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 437.57, ALogP 4.91, HBA 5, HBD 2, PSA 76.24, QED 0.49
Compound (SMILES): O=C(CS)Nc1ccc2ccccc2c1
InChIKey: SGMHGVVTMOGJMX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.29, ALogP 2.71, HBA 2, HBD 2, PSA 29.1, QED 0.74
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NCC(c1cccs1)N(C)C
InChIKey: WCNGLYKQWKVZKW-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 354.48, ALogP 3.94, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2O)CC1
InChIKey: SGZYIKWJEOMMRM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.01, ALogP 3.57, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): C=C(C)CNCC(=C)C.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: VIVCKDRUZKLWDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.55
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c(F)c1F
InChIKey: UWUAUBSTHKQAQC-WZZLAKADSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.59, ALogP 6.22, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: MWCNONFICGHCLB-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 426.95, ALogP 6.22, HBA 6, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): CCn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: VZLSVWVOKBHFSI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.4, ALogP 4.09, HBA 3, HBD 2, PSA 42.21, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7362 nM (pChEMBL 5.130000114440918)
Descriptors: MW 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: NWFVOGCFAPVDLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.57, ALogP 3.52, HBA 6, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1
InChIKey: BNDMKQXZAHCUNM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.59, ALogP 3.99, HBA 9, HBD 1, PSA 103.41, QED 0.42
Compound (SMILES): CCCCc1ccc(-n2c(S)nnc2Cc2cccs2)cc1
InChIKey: HWJISTMCCXOCBO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.49, ALogP 4.55, HBA 5, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: JRVWIILYWSBUMC-IPFQZCJUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.63, ALogP 5.11, HBA 5, HBD 3, PSA 69.75, QED 0.48
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cccc2cnccc12
InChIKey: KMFSWUHRISKCRW-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 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O
InChIKey: OYKGNQNESCZSHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1
InChIKey: PPKGLFAPTQFTOC-QPJJXVBHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.9, ALogP 4.06, HBA 5, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): CCCCCCc1cc2cc(C(N)=O)c(=N)oc2cc1O
InChIKey: SAWCUROFELBDAM-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 288.35, ALogP 2.84, HBA 4, HBD 3, PSA 100.31, QED 0.71
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21
InChIKey: MTQSDDFNCZJZNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.53, ALogP 3.29, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SLUMMLFVNUPJEW-KRWDZBQOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.43, ALogP 5.24, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1
InChIKey: ITBWDVUOGOQLQE-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 401.53, ALogP 3.19, HBA 6, HBD 0, PSA 54.9, QED 0.77
Compound (SMILES): O=C(Nc1ccon1)c1cnc2sccn2c1=O
InChIKey: MOYQTOIZVLAVJN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.25, ALogP 1, HBA 7, HBD 1, PSA 89.5, QED 0.74
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c(O)c1
InChIKey: WSTAZLFQFPBEJK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.26, ALogP 3.28, HBA 6, HBD 2, PSA 83.64, QED 0.82
Compound (SMILES): O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(O)cc1
InChIKey: GUVWKXLQBOLHOI-ZROIWOOFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.71, ALogP 3.39, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): COc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: SMCAJBZOIXGQPR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.38, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIKey: OFTKNTOJNCGCOK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.51, ALogP 2.45, HBA 8, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)c1
InChIKey: IRKWYAPWMYVYGX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.48, ALogP 2.41, HBA 6, HBD 1, PSA 114.37, QED 0.69
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1
InChIKey: RAOSUHAWSOXLIJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.41, ALogP 3.34, HBA 4, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cnc(C)cn2)c1
InChIKey: NCOUAASDCMGEQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: BXSWMSHTCVMDQS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.51, ALogP 3.73, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: HQTMNPFEMVNHON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.54, ALogP 4.54, HBA 4, HBD 1, PSA 65.79, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
InChIKey: KSWTZWZWXNRRGC-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 545.89, ALogP 6.15, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): CSc1nc(O)c(N=Nc2ccc(F)cc2F)c(O)n1
InChIKey: WARCUVVJOPINGX-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 298.27, ALogP 3.3, HBA 7, HBD 2, PSA 90.96, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIKey: GKQAROMEHQNZRK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3877 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.5, ALogP 3.99, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: DSUFHHWPLNGINP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.4, ALogP 4.57, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1
InChIKey: XDZYIXCGOQFMRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.58, ALogP 2.42, HBA 7, HBD 2, PSA 116.58, QED 0.6
Compound (SMILES): COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(O)nc2cc1OC
InChIKey: BRDNWJXIOXURMH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 490.56, ALogP 3.17, HBA 10, HBD 1, PSA 107.65, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2ccccc2)nn1
InChIKey: XAIYYANINDXOQO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 199.26, ALogP 2.21, HBA 3, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): CCC1CN(C(=O)NCc2ccc(C)cc2)c2ccccc2O1
InChIKey: GISVSMWOQWSWMG-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 310.4, ALogP 3.88, HBA 2, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CCN(CC=C)Cc1c(C)nc2ccc(C(=O)OCC)cc2c1O
InChIKey: BVTLMIKXUVJDSX-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 340.42, ALogP 3.6, HBA 5, HBD 1, PSA 62.66, QED 0.59
Compound (SMILES): O=C(O)c1nc2nc(Cl)c(Cl)nc2[nH]1
InChIKey: YXRXEPZMAPZYMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 233.01, ALogP 1.36, HBA 4, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): N#CC1=C(SCC(N)=O)N=C2C(=C(O)c3ccccc32)C1c1ccc(Cl)cc1
InChIKey: LNNTXPUYLPWIME-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.88, ALogP 4.16, HBA 5, HBD 2, PSA 99.47, QED 0.79
Compound (SMILES): CC(=O)OC/C=C(\C)CCC=C(C)C
InChIKey: HIGQPQRQIQDZMP-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 196.29, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1
InChIKey: NKKZGLXAOYDZQW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.47, ALogP 3.78, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CC(=O)NCCC(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1
InChIKey: ZTFQZLHIRVROMX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.52, ALogP 4.06, HBA 6, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIKey: IPAJDLMMTVZVPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.54, ALogP 4.35, HBA 5, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccccc2)nc2ccc3ccccc3c12
InChIKey: ZRGGCROIJCTSEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 5.16, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-QGZVFWFLSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)nc2O)cc1F
InChIKey: VLAGPVXLGPGIGL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): O=C(c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1
InChIKey: KCUQSBMAQCOPAA-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 457.56, ALogP 3.46, HBA 6, HBD 1, PSA 74.23, QED 0.48
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1
InChIKey: XQUMFWWBIGLTJU-GHRIWEEISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.42, ALogP 4.1, HBA 5, HBD 1, PSA 79.62, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1
InChIKey: WMOHBKWSVHOJQV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.54, ALogP 2.8, HBA 6, HBD 2, PSA 96.43, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIKey: ZJLAXMKOMJPPJI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.47, ALogP 2.29, HBA 6, HBD 1, PSA 95.79, QED 0.6
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N(CCc1ccccc1)Cc1cccs1
InChIKey: XCGUHXHQWPUCOL-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 434.57, ALogP 3.61, HBA 8, HBD 0, PSA 68.96, QED 0.36
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1C
InChIKey: GQDMLEHRNMQYID-WOJGMQOQSA-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 346.43, ALogP 3.39, HBA 3, HBD 2, PSA 73.61, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cnccn2)cc1
InChIKey: QBOIIPXQBZTQPB-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 = 6417 nM (pChEMBL 5.190000057220459)
Descriptors: MW 269.33, ALogP 2.32, HBA 6, HBD 1, PSA 56.49, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2
InChIKey: MRWNESHUWGQEMM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O.[Na+]
InChIKey: FLBRXKAJFFYOFP-NPSQBYGWSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.51, ALogP 0.15, HBA 8, HBD 6, PSA 156.91, QED 0.37
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)C1COc2ccccc2O1
InChIKey: MPIHDUJEZFCBAB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.51, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCC(c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: DSLANSDNYNSJLF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 4.04, HBA 9, HBD 1, PSA 98.42, QED 0.35
Compound (SMILES): Oc1ncnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: NMKSLJKUSRSSBW-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 304.37, ALogP 4.73, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIKey: IMLRWXNCJUEBEP-VGOFMYFVSA-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 515.69, ALogP 4.55, HBA 7, HBD 3, PSA 113.08, QED 0.3