lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1
InChIKey: PSUADNFSMJTTMQ-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 281.38, ALogP 4.45, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)N2CCCc3ccccc32)cc1OC
InChIKey: ISGXBYOWODWLLW-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 311.38, ALogP 3.23, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALSXZIRSQXGVLV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.79, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12
InChIKey: NXJWJCWKUJMRGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.55, ALogP 6, HBA 4, HBD 1, PSA 61.77, QED 0.23
Compound (SMILES): Oc1ccc2ccccc2c1CNc1ccc(Br)cc1
InChIKey: OIYPMGJFMGVYMC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.21, ALogP 4.92, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: BYTKNYAFNWYZAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.51, ALogP 3.73, HBA 3, HBD 3, PSA 56.4, QED 0.51
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: FCTXHLGPWIWGPS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.96, ALogP 2.5, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1
InChIKey: LFPXHKWMBLPDQD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.54, ALogP 3.69, HBA 5, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): COC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JGXNFHZQGMXIMT-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.31, ALogP 1.11, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): CCN(CC)CCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1
InChIKey: MWMBJZAYJDTAMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.68, ALogP 4.12, HBA 7, HBD 1, PSA 81.92, QED 0.45
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(Cl)c(Cl)c1
InChIKey: OBYBENZYZZZLQS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.28, ALogP 2.47, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2s1
InChIKey: IJOAATFMNIWUIY-RVDMUPIBSA-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 303.35, ALogP 3.68, HBA 4, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1cccs1.Cl
InChIKey: NZOXBRNRMLVJNE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.31, ALogP 3.57, HBA 5, HBD 2, PSA 50.72, QED 0.65
Compound (SMILES): c1ccc2c(CCNc3[nH]cnc4ncnc3-4)c[nH]c2c1
InChIKey: ZNHBCRGNNDKNGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.32, ALogP 2.44, HBA 4, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIKey: FANCHKKMSCVJOD-GXDHUFHOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.32, ALogP 2.85, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): O=C(c1ccco1)c1cn[nH]c1-c1ccc(Cl)cc1O
InChIKey: ZTWRTKRHDYUVGR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.69, ALogP 3.26, HBA 4, HBD 2, PSA 79.12, QED 0.73
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: KKGWPVYZUXQWQG-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 393.53, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: LQHLCEOEVYNJFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.43, ALogP 2.91, HBA 4, HBD 1, PSA 65.64, QED 0.84
Compound (SMILES): Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)c1
InChIKey: SBSOKOKKJDPTCE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.45, ALogP 3.54, HBA 4, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1
InChIKey: HESHMLIUAOHYMI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.44, ALogP 1.63, HBA 5, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: NPXLVERDJAFJLT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 447.47, ALogP 1.52, HBA 8, HBD 0, PSA 89.15, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)CC2SC(NN=C3CCCCCC3)=NC2=O)c1
InChIKey: ZRWGICKPLPXMHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 3.52, HBA 6, HBD 2, PSA 99.99, QED 0.45
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1ccccc1OC(F)F
InChIKey: CJYXAHFKXQSFOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.36, ALogP 2.46, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1
InChIKey: IUHPNQXHCCSXCE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.33, ALogP 4.47, HBA 2, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: UXSFMQBKNOKCDA-KPKJPENVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCOc1ccc(C2=NN=C(c3ccc(N4CCOCC4)cc3)c3cc(Br)ccc3N2)cc1
InChIKey: ZEJWRXCZDJUFSJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.42, ALogP 5.31, HBA 6, HBD 1, PSA 58.45, QED 0.51
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc2C1
InChIKey: UXMIHCNKGBJULT-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 309.41, ALogP 2.74, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=C(CSc1nccc(O)n1)N1c2ccccc2CCc2ccccc21
InChIKey: XWHDNJVTDNHVTQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.44, ALogP 3.74, HBA 5, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1
InChIKey: SKSCJXHJCNFGIP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.88, ALogP 4.16, HBA 5, HBD 1, PSA 59, QED 0.75
Compound (SMILES): CCC(=O)NNc1nc2c(C)cc(C)cc2s1
InChIKey: YVFPYDOQPYAYNZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.34, ALogP 2.77, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)c(C)n1CC
InChIKey: WQTFLFXJAKWSSL-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 314.39, ALogP 3.55, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccccc4)n4c3CCC4)n2)cc1.[Cl-]
InChIKey: NSDYZTDRVCNBJT-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.54, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): COc1cc(C2Nc3c(F)cccc3C3C=CCC32)cc(Br)c1OC
InChIKey: OSSFWALRIZNRFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.28, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
InChIKey: MRMDGUYNXDPZFH-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 486.58, ALogP 3.2, HBA 8, HBD 1, PSA 110.08, QED 0.43
Compound (SMILES): Cc1cccc(NS(=O)(=O)Cc2ccccc2)n1
InChIKey: AZZXASAEYAGPMJ-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 262.33, ALogP 2.33, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)s1
InChIKey: RTYJIPUUXKJLOK-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 421.51, ALogP 3.99, HBA 4, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: GXLBRIYEWMYESZ-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 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIKey: XZTMXXLVGOULPY-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 426.46, ALogP 3.93, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2
InChIKey: PJCRTPUYQYYJHV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 467.34, ALogP 3.3, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)N2CCc3ccccc3C2)cc(OC)c1
InChIKey: FVEUTWALEBPFCW-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 423.51, ALogP 1.98, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1
InChIKey: HCTYKISSDPTHCZ-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 336.41, ALogP 2.32, HBA 5, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): O=C(CNCc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QJMBMIMIKJINHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.9, ALogP 3.69, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O
InChIKey: KNHDMPKNOKJANK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 2.77, HBA 4, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CC1CN(C(=O)N2c3ccccc3Sc3ccccc32)C(C)CC1=O
InChIKey: MDWDYOWWFHITDX-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 352.46, ALogP 4.71, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)c(Cl)c1
InChIKey: YNXAVVKSGFKJBQ-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 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COCC(F)(F)F
InChIKey: VUVBMRFFLDJIKB-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 510.55, ALogP 5.01, HBA 6, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: GDSGPSAPQOPBPP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.52, ALogP 2.93, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIKey: VMZBTTCFDKBYDX-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 427.41, ALogP 2.01, HBA 8, HBD 1, PSA 109.39, QED 0.5
Compound (SMILES): COc1ccc(CNCc2ccco2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: FCISVWJPWIBXDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.39, ALogP 4.16, HBA 4, HBD 1, PSA 43.63, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: LYQFPSVRAQCCSU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.58, ALogP 4.56, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
InChIKey: AZTCUBCPFIYARM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.28, ALogP 1.78, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): C#CC1(O)CC(C)N(C)C(C)C1.Cl
InChIKey: XNRCBCDQVKUGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 167.25, ALogP 0.85, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CCN(CC)C(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZIFLTAGEJVXNAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.4, ALogP 3.07, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1
InChIKey: FBYUIEROWJGGFE-ACCUITESSA-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 515.94, ALogP 3.74, HBA 10, HBD 2, PSA 145.54, QED 0.25
Compound (SMILES): COC(=O)c1nc2nc(C)cc(O)n2n1
InChIKey: QBIFTLPEPZNVMA-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 208.18, ALogP -0.08, HBA 7, HBD 1, PSA 89.61, QED 0.66
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: QZLBGGOQBRTFQA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.86, ALogP 3.59, HBA 7, HBD 1, PSA 113.85, QED 0.59
Compound (SMILES): Cc1cc(OC(=O)CNC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1
InChIKey: RWUFAEVJYHDDES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.37, ALogP 2.84, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC
InChIKey: LZLDHNUXCUAFME-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 400.46, ALogP 4.05, HBA 8, HBD 0, PSA 83.68, QED 0.41
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIKey: JWLOEFXJNKJBJY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.26, ALogP 2.57, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(Cl)c4)CC3=O)sc2n1
InChIKey: ITYBSCBWAOOMLH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.92, ALogP 2.67, HBA 6, HBD 2, PSA 108.63, QED 0.65
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccccc3)C(=O)CC2)cc1
InChIKey: WYUXWTLPWIMMLN-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.39, ALogP 4.19, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)(C)N1
InChIKey: PCAAWHLSUBHGHQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 350.38, ALogP 2.54, HBA 6, HBD 2, PSA 127.41, QED 0.63
Compound (SMILES): O=C(CN1CCN(C(=S)NC2CCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QWZQCJLVBHCNJU-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 438.6, ALogP 3.85, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)nc(OC)n1
InChIKey: SODLZNNUANPOJE-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 478.91, ALogP 2.97, HBA 8, HBD 2, PSA 128.74, QED 0.48
Compound (SMILES): S=C(Nc1ccccc1)N1CCCCCCC1
InChIKey: BNIWQVPBXFBCPI-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 248.39, ALogP 3.65, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CSC1=Nc2sc3c(c2C2=NCCN12)CCCC3
InChIKey: LEIVYAXGUSIDBH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.42, ALogP 3.05, HBA 5, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): COc1ccc(/C=C/CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1
InChIKey: KETQGNPDHAUPMQ-ZZXKWVIFSA-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 385.94, ALogP 4.68, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)ccc12
InChIKey: BJECJOFOKUWXRA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.4, ALogP 3.1, HBA 7, HBD 1, PSA 114.92, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1Cl
InChIKey: FVRDEPOXKPBPFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 356.85, ALogP 4.61, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3CCOCC3)cc21
InChIKey: VDFVGDHAODAYDX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.53, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Cc1ccc2nc3c(O)n(N)c(C)nc-3c2c1
InChIKey: BXZUSBSAKAPMIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 1.57, HBA 5, HBD 2, PSA 76.96, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2OC)cc1
InChIKey: QHTHXTYKIVJNTP-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.51, ALogP 5.22, HBA 5, HBD 2, PSA 100.03, QED 0.36
Compound (SMILES): O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: NSKAFWQIZLASTP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.43, ALogP 3.88, HBA 7, HBD 0, PSA 115.82, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1
InChIKey: LLDHFCMHBWIXND-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.3, HBA 6, HBD 1, PSA 81.81, QED 0.79
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1
InChIKey: VJFDRQVHDJBPBN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 22456 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.96, ALogP 4.14, HBA 6, HBD 1, PSA 45.98, QED 0.7
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccc(Cl)cn1
InChIKey: RQXHYLZMNKPIDI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.68, ALogP 3.52, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(C)s1
InChIKey: JMSMAPVNUUZKDR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.45, ALogP 2.22, HBA 7, HBD 1, PSA 89.9, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)Cc1ccccc1
InChIKey: OWRFGLQQIWZWDX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  3206.89 nM (pChEMBL 5.49399995803833)
Descriptors: MW 278.31, ALogP 2.41, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: CRDUOAIBASQECN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.31, ALogP 2.3, HBA 7, HBD 2, PSA 123.78, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CCCC(=O)OCC(=O)c2cccc(OC)c2)cc1
InChIKey: XBRWVJPIPIFDLD-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 385.42, ALogP 3.24, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC
InChIKey: IFRAIJKJEOASFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.47, ALogP 4.27, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)C2CC=CCC2C1=O
InChIKey: GTOMYFZNHUVMFD-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.51, ALogP 0.99, HBA 6, HBD 1, PSA 113.09, QED 0.53
Compound (SMILES): COc1cccc(NC(S)=Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
InChIKey: UBLJNADDSLCAAS-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 490.59, ALogP 4.21, HBA 6, HBD 3, PSA 96.16, QED 0.28
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: XHVCNNBNWOTBRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.25, ALogP 3.52, HBA 5, HBD 0, PSA 80.75, QED 0.59
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: BYWQTSOBKHONAO-YADARESESA-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  3679 nM (pChEMBL 5.434000015258789)
Descriptors: MW 433.51, ALogP 3.54, HBA 5, HBD 3, PSA 96.47, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCCCN1CCCC1=O
InChIKey: LQKXJZWVFXKGCG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.87, ALogP 3.17, HBA 2, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: NLGGOXYNCSGTOH-CSKARUKUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.48, ALogP 3.44, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F
InChIKey: CWVRUDVYHGCAGU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.33, ALogP 3.68, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NCc2nc(-c3ccccc3)no2)c1
InChIKey: XJHMVMBLDOTYCU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc(CC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: FLXXCZWCGBMRGU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.38, ALogP 2.89, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2
InChIKey: UXTJPNMMZYVMIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 2.8, HBA 8, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCCCC1
InChIKey: IGOATUHHOWWKIZ-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 367.43, ALogP 3.05, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)no1
InChIKey: XLMXTRXHLIKQFN-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 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 479.29, ALogP 5.27, HBA 6, HBD 1, PSA 96.78, QED 0.4