lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2ncnc(Oc3ccc(-n4ccnc4)cc3)c2c1C
InChIKey: LAKNYTVOZFRDLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 4.29, HBA 6, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1cccc(F)c1
InChIKey: XSHQCEBBDZLWPW-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 472.54, ALogP 3.83, HBA 7, HBD 1, PSA 97.56, QED 0.47
Compound (SMILES): O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1cccc(C(F)(F)F)c1
InChIKey: TZOJTPCNFQJMLB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.32, ALogP 4.65, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1
InChIKey: WQYOWCGEQJFTLH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 2.18, HBA 6, HBD 0, PSA 69.89, QED 0.76
Compound (SMILES): COc1cc(C#Cc2c(C=O)n(C)c3ccccc23)cc(OC)c1
InChIKey: ZRMRQOCRXKFMTQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.41, HBA 4, HBD 0, PSA 40.46, QED 0.55
Compound (SMILES): O=C(CCCCC(=O)NC1CCCC1)NC1CCCC1
InChIKey: MBWDCMJSIRVFJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.41, ALogP 2.66, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCCOC(C)C)ccc21
InChIKey: SRULCRCYBIZNIG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.45, ALogP 1.69, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(CCc2ccc(Cl)cc2)C(=O)CN1C1CCCCCC1
InChIKey: DXDGJLDGKYRCIQ-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 442.96, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1OC
InChIKey: DTDDPLZRALVCGM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.82, ALogP 2.88, HBA 5, HBD 2, PSA 72.48, QED 0.83
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: SNYDLUKJZWWMEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.35, ALogP 1.67, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COCCn1c(=O)cnc2cnc(N(C)C)nc21
InChIKey: IADQCBVOKFJMQK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.27, ALogP -0.1, HBA 7, HBD 0, PSA 73.14, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCc3ccccc3C2)cc1
InChIKey: VARBTTPXPPJUIV-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 418.45, ALogP 3.04, HBA 5, HBD 2, PSA 104.39, QED 0.62
Compound (SMILES): CCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1
InChIKey: KIJRHKLSAXIHEW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.88, ALogP 3.22, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)ccc3C)CC2)c1
InChIKey: JNKBZXJEPGGALB-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 470.55, ALogP 3.4, HBA 7, HBD 1, PSA 114.63, QED 0.59
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)O
InChIKey: QMKIBQPBINSHEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 12072 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.8, ALogP 2.78, HBA 5, HBD 1, PSA 84.33, QED 0.93
Compound (SMILES): Cc1ccccc1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: RVXGWHZORPRSFD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 381.5, ALogP 3.66, HBA 5, HBD 1, PSA 56.03, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: WCTPOCKOMRGVPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 512.63, ALogP 2.01, HBA 6, HBD 1, PSA 99.26, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nncc(=O)n2N)c1
InChIKey: ODCJLCQAEPGIMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.36, ALogP 0.1, HBA 9, HBD 2, PSA 121.36, QED 0.56
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1
InChIKey: PKQADMUBWBEHGD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 481.64, ALogP 5.54, HBA 4, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): CCc1ccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)cc1
InChIKey: DEJWWXMHDWENOF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.44, ALogP 3.88, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): COc1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIKey: UENKQHPBUVPIEP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.86, ALogP 5.12, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCO/C(O)=C\C1=NC(C)(C)Cc2cc(OC)c(OC)cc21
InChIKey: QKAWOXOILXYNCK-SXGWCWSVSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 305.37, ALogP 3.26, HBA 5, HBD 1, PSA 60.28, QED 0.85
Compound (SMILES): O=c1cc(CSc2nc(NCc3ccccc3)c3ccccc3n2)nc2ccc(Cl)cn12
InChIKey: YUUUHELIQRXUKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.96, ALogP 5.2, HBA 7, HBD 1, PSA 72.18, QED 0.28
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: BUZBFQAJRHVBOV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.85, ALogP 4.05, HBA 6, HBD 1, PSA 82.06, QED 0.55
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2NC1=O
InChIKey: XBMKNDTZPNJVQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.45, ALogP 1.96, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): O=C(Cc1ccsc1)NCC(c1ccco1)N1CCCCC1
InChIKey: JAVBDEYKCUKKTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.44, ALogP 3.23, HBA 4, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2Cc1ccccc1
InChIKey: KTARPCYUDYCUGZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.54, ALogP 4.03, HBA 6, HBD 0, PSA 52.93, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GXCXPPQJIBHPGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.49, ALogP 5.74, HBA 6, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): CC1CCc2c(sc3ncnc(NCCCOC(C)C)c23)C1.Cl
InChIKey: JRBZBURKMLQNSL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.47, ALogP 4.04, HBA 5, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): COc1ccc(CCN2C(=O)C(C)=C(C)C2=O)cc1OC
InChIKey: RCIYSNZHZUMGPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.33, ALogP 1.95, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: YYKWLOGSENVWDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 2.46, HBA 5, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)C1
InChIKey: AOSVFWFDJSPUNI-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 444.58, ALogP 1.63, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1OC
InChIKey: NZFJEFQKVNNZGQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.45, ALogP 4.43, HBA 5, HBD 0, PSA 47.48, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)CO2
InChIKey: MPQCSEXKCGCDCT-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 300.31, ALogP 1.63, HBA 4, HBD 1, PSA 71.78, QED 0.93
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: VAZSGGDVOXTVBR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.88, ALogP 4.72, HBA 5, HBD 2, PSA 77.24, QED 0.69
Compound (SMILES): CCCCN(C)C1CCN(C(S)=Nc2cccc(OC)c2)CC1
InChIKey: YTMHEDWXHMGHRP-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.52, ALogP 3.81, HBA 3, HBD 1, PSA 28.07, QED 0.49
Compound (SMILES): C=CCNC(=O)Nc1ccc(OCC)cc1
InChIKey: XCUJXYXAJLAEIY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 220.27, ALogP 2.39, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): COc1cc(Br)c(CNc2cc(C)ccc2C)cc1OC.O=C(O)C(=O)O
InChIKey: JFLWFLSZZYXKGZ-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 350.26, ALogP 4.7, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C.O=S(=O)(O)O
InChIKey: LLIODTIILSCNOH-UQKHFXBCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): O=C(CCn1cccn1)Nc1ccc2c(c1)OCCO2
InChIKey: VUVIJWBZNFAVNG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.29, ALogP 1.68, HBA 5, HBD 1, PSA 65.38, QED 0.92
Compound (SMILES): COc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIKey: VYSSKWMFBOAZMB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.93, ALogP 4.07, HBA 6, HBD 0, PSA 71.86, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCCCC3)C2)c1C
InChIKey: NAXARLQNSJGRDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.5, ALogP 4, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)ccc1OC(C)=O
InChIKey: KTBHDQNJXBFQRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.5, ALogP 3.29, HBA 7, HBD 1, PSA 97.66, QED 0.57
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(C)(=O)=O
InChIKey: ILUXQMCHWTVZNJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.48, ALogP 2.51, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: OEOYOYRPLDFGJS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 480.48, ALogP 4.67, HBA 8, HBD 0, PSA 78.49, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: XGPHKVLUKBWVRQ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 564.98, ALogP 2.9, HBA 9, HBD 2, PSA 129.89, QED 0.32
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2F)CC1
InChIKey: DXVAFHPKLWAPAO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.49, ALogP 2.75, HBA 8, HBD 1, PSA 91.8, QED 0.46
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1
InChIKey: HENJOABPYIXRJA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.45, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CC1
InChIKey: WVCLTIBGUJRXLG-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 370.41, ALogP 2.44, HBA 6, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(C)cc1
InChIKey: PXBLKWLLBSFBBD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.51, ALogP 6.2, HBA 4, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NCc3cccnc3)ccc12
InChIKey: NFPWBLGNWVWOQF-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 324.34, ALogP 2.19, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: FSLOLRKVZPTMHC-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 299.76, ALogP 4.67, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)CCCOc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: UMQSTCAVSBJEGU-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 502.62, ALogP 4.25, HBA 6, HBD 2, PSA 110.42, QED 0.3
Compound (SMILES): O=S(=O)(NCC1OCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: MEDVISGHUGQKLT-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 452.55, ALogP 1.3, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc21
InChIKey: LVEZDOXGQPINIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.39, ALogP 2.74, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DBSGXBBCVSTXKJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.35, ALogP 2.86, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1OC
InChIKey: CVDKVBLZXLNDTH-CSKARUKUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 4.26, HBA 5, HBD 0, PSA 64.8, QED 0.61
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: MKAQNCQFDNJLCO-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 451.86, ALogP 4.48, HBA 6, HBD 1, PSA 89.21, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: OWWFGLQMLOUVAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.49, ALogP 3.83, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): O=C1NC(=O)N(C2CCCCC2)C(=O)C1C1c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: WUMJAXWFCYBWEP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.49, ALogP 3.41, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(c2ccccc2F)CC1
InChIKey: BTFWWCSIUIRSSR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.57, ALogP 3.24, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2cccc(OC)c2)n1
InChIKey: GATOXVPIXOIMAX-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 335.39, ALogP 2.9, HBA 6, HBD 2, PSA 89.55, QED 0.79
Compound (SMILES): COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CC2(O)CCCCC2)cc1
InChIKey: SNIBQJOOPDMVHF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89180 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.6, ALogP 5.46, HBA 5, HBD 1, PSA 41.93, QED 0.54
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: AGCULGAKHCAUSH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.55, HBA 6, HBD 1, PSA 92.87, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LWOQCLFNKSTOLY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.89, ALogP 3.88, HBA 6, HBD 1, PSA 73.85, QED 0.54
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VIWHJKLNIPLSOV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 461.5, ALogP 0.62, HBA 7, HBD 2, PSA 131.11, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCCc3ccccc32)cc1Br
InChIKey: YZQXDXWLJMPIGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.22, ALogP 4.05, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JRJIWLQGIDGVJV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.43, ALogP 3.38, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: DDYXTFBCRDALEK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.55, ALogP 2.44, HBA 8, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): c1ccc(-n2ncc(-c3nn[nH]n3)n2)cc1
InChIKey: SGEBOFZTVYARIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 213.2, ALogP 0.45, HBA 6, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1
InChIKey: XOKSIXCUIXVKDG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.44, ALogP 3.31, HBA 4, HBD 2, PSA 66.89, QED 0.85
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3C)CC2)c2ccccc2O1
InChIKey: XMYGRELGBNUREI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 435.57, ALogP 4.16, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCOCCCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: SZVGEQNYIOLYJN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.4, ALogP 2.07, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)c1cnc(Nc2ccccc2)s1
InChIKey: SVEZLFIDJBZDOE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.24, ALogP 5.42, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: DLGXICBALSTXSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 3.9, HBA 5, HBD 0, PSA 82.83, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1
InChIKey: FDQFPNOVBQINFZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 59.76 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.37, ALogP 1.86, HBA 8, HBD 1, PSA 108.23, QED 0.63
Compound (SMILES): COc1ccc(N=C(S)Nc2cc(C)ccn2)c(OC)c1
InChIKey: KRSORPCRAASEDE-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 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: FEYIQDUSEQEAQQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.41, ALogP 2.64, HBA 8, HBD 1, PSA 100.39, QED 0.67
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C#N)CCCl)n1
InChIKey: JEEADXKLIDPBCQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.74, ALogP 0.53, HBA 7, HBD 0, PSA 72.18, QED 0.44
Compound (SMILES): CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc1c32
InChIKey: YXAQJXPKTAZXIH-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.52, ALogP 2.73, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1C
InChIKey: VSKXDVVFEUDKDM-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 353.38, ALogP 2.63, HBA 6, HBD 1, PSA 74.61, QED 0.76
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): CC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1.Cl
InChIKey: BWYLOVJQTGRFDI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.38, ALogP 4.67, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: RJQUOIJAURTDOC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.37, ALogP 2.18, HBA 6, HBD 1, PSA 91.51, QED 0.84
Compound (SMILES): CCN(C(S)=NCCOC)c1cccc2ccccc12
InChIKey: KYXZILWTVUCZGI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.42, ALogP 3.6, HBA 2, HBD 1, PSA 24.83, QED 0.39
Compound (SMILES): CCCC(=O)N1c2ccccc2[C@@H](N(C(C)=O)c2ccccc2)C[C@H]1C
InChIKey: HNPXEKAXUIALNQ-IERDGZPVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: WNVWQIZQABPVEP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.29, ALogP 2.48, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCCOc2ccccc2)c2ccccc2N1
InChIKey: QKYJRDQBOXAVGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.39, ALogP 2.37, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(N3CCC(c4ccccc4)CC3)n2)cc1
InChIKey: FHXVGHWXXLPHJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.49, ALogP 5.2, HBA 4, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)c(O)cc2=O)cc1
InChIKey: MMJGOAVBFGJMFG-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 246.22, ALogP 0.94, HBA 5, HBD 2, PSA 92.42, QED 0.82